(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

C37H63Cl4N5O9S2 — CID 160966709

IUPAC(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
SMILESCN(CCCl)CCCl.CNCCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2.C13H20N2O.C6H14O6S2.C5H11Cl2N/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14-3;1-13(7,8)11-5-3-4-6-12-14(2,9)10;1-8(4-2-6)5-3-7/h1-4,12H,5-9,16H2,(H,18,19);4-7,10,14H,8-9H2,1-3H3,(H,15,16);3-6H2,1-2H3;2-5H2,1H3/t12-;;;/m0.../s1
InChIKeySXSIBHBKQAFJQT-JNQXMBDASA-N
MW927.88 g/mol
LogP4.63
Rot. Bonds24

About (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

(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 (PubChem CID 160966709) has the molecular formula C37H63Cl4N5O9S2 and a molecular weight of 927.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160966709
Molecular FormulaC37H63Cl4N5O9S2
Molecular Weight927.88 g/mol
Exact Mass925.28
IUPAC Name(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
SMILESCN(CCCl)CCCl.CNCCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2.C13H20N2O.C6H14O6S2.C5H11Cl2N/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14-3;1-13(7,8)11-5-3-4-6-12-14(2,9)10;1-8(4-2-6)5-3-7/h1-4,12H,5-9,16H2,(H,18,19);4-7,10,14H,8-9H2,1-3H3,(H,15,16);3-6H2,1-2H3;2-5H2,1H3/t12-;;;/m0.../s1
InChIKeySXSIBHBKQAFJQT-JNQXMBDASA-N
XLogP4.63
TPSA197.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.88
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
(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
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
4-(2-aminopropyl)-N-propan-2-ylbenzamide
CID 170891728
[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCCl)CCCl.CNCCc1ccc(C(=O)NC(C)C)cc1.CS(=O)(=O)OCCCCOS(C)(=O)=O.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SXSIBHBKQAFJQT-JNQXMBDASA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.C13H20N2O.C6H14O6S2.C5H11Cl2N/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;1-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14-3;1-13(7,8)11-5-3-4-6-12-14(2,9)10;1-8(4-2-6)5-3-7/h1-4,12H,5-9,16H2,(H,18,19);4-7,10,14H,8-9H2,1-3H3,(H,15,16);3-6H2,1-2H3;2-5H2,1H3/t12-;;;/m0.../s1.
What are the key properties of (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?
(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 has a molecular weight of 927.88 g/mol, XLogP of 4.63, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160966709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).