(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate

C63H115Cl7N18O15P2S2 — CID 173153093

IUPAC(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate
SMILESCN(C)c1nc(N(C)C)nc(N(C)C)n1.CNNCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=NN(CCCl)C(=O)NC1CCCCC1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C13H18Cl2N2O2.C12H19N3O.C9H16ClN3O2.C9H18N6.2C7H15Cl2N2O2P.C6H14O6S2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;1-13(7,8)11-5-3-4-6-12-14(2,9)10/h1-4,12H,5-9,16H2,(H,18,19);4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14);1-6H3;2*1-7H2,(H,10,12);3-6H2,1-2H3/t12-;;;;;;/m0....../s1
InChIKeyRWXXNLOIENKTTL-QWPJCUCISA-N
MW1738.98 g/mol
LogP8.78
Rot. Bonds37

About (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate (PubChem CID 173153093) has the molecular formula C63H115Cl7N18O15P2S2 and a molecular weight of 1738.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate
PubChem CID173153093
Molecular FormulaC63H115Cl7N18O15P2S2
Molecular Weight1738.98 g/mol
Exact Mass1734.55
IUPAC Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate
SMILESCN(C)c1nc(N(C)C)nc(N(C)C)n1.CNNCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=NN(CCCl)C(=O)NC1CCCCC1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C13H18Cl2N2O2.C12H19N3O.C9H16ClN3O2.C9H18N6.2C7H15Cl2N2O2P.C6H14O6S2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;1-13(7,8)11-5-3-4-6-12-14(2,9)10/h1-4,12H,5-9,16H2,(H,18,19);4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14);1-6H3;2*1-7H2,(H,10,12);3-6H2,1-2H3/t12-;;;;;;/m0....../s1
InChIKeyRWXXNLOIENKTTL-QWPJCUCISA-N
XLogP8.78
TPSA399.76 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.98
LogP ≤ 58.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide
CID 87601837
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine;4-[2-(methylamino)ethyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate
CID 160966709
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 87403810
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;hydrochloride
CID 9703
1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 11384082
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;triazene
CID 174939500
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
N-[[4-[[amino(cycloheptylcarbamoyl)amino]methyl]phenyl]methyl]acetamide;hydrochloride
CID 11451494
2-methylpropyl 4-[[4-(dimethylamino)benzoyl]amino]piperidine-1-carboxylate
CID 108562819
2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540965
N-cyclohexyl-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 961960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate?
The IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate (CID 173153093) is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate.
What is the SMILES notation for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate?
The canonical SMILES for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate is CN(C)c1nc(N(C)C)nc(N(C)C)n1.CNNCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=NN(CCCl)C(=O)NC1CCCCC1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(NCCCl)OCCCN1CCCl.
What is the InChIKey of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate?
The InChIKey is RWXXNLOIENKTTL-QWPJCUCISA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.C12H19N3O.C9H16ClN3O2.C9H18N6.2C7H15Cl2N2O2P.C6H14O6S2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;1-13(7,8)11-5-3-4-6-12-14(2,9)10/h1-4,12H,5-9,16H2,(H,18,19);4-7,9,13-14H,8H2,1-3H3,(H,15,16);8H,1-7H2,(H,11,14);1-6H3;2*1-7H2,(H,10,12);3-6H2,1-2H3/t12-;;;;;;/m0....../s1.
What are the key properties of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate?
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate has a molecular weight of 1738.98 g/mol, XLogP of 8.78, 37 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;4-methylsulfonyloxybutyl methanesulfonate is sourced from PubChem (CID 173153093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).