ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

C22H34Cl2N4O4 — CID 24832845

IUPACethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H34Cl2N4O4/c1-4-32-22(31)18(27-19(29)14-26-21(30)20(25)15(2)3)13-16-5-7-17(8-6-16)28(11-9-23)12-10-24/h5-8,15,18,20H,4,9-14,25H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1
InChIKeyBOLYHVDBWILWSK-ICSRJNTNSA-N
MW489.44 g/mol
LogP1.66
Rot. Bonds14

About ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (PubChem CID 24832845) has the molecular formula C22H34Cl2N4O4 and a molecular weight of 489.44 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
PubChem CID24832845
Molecular FormulaC22H34Cl2N4O4
Molecular Weight489.44 g/mol
Exact Mass488.20
IUPAC Nameethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C22H34Cl2N4O4/c1-4-32-22(31)18(27-19(29)14-26-21(30)20(25)15(2)3)13-16-5-7-17(8-6-16)28(11-9-23)12-10-24/h5-8,15,18,20H,4,9-14,25H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1
InChIKeyBOLYHVDBWILWSK-ICSRJNTNSA-N
XLogP1.66
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
ethyl 2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]acetate
CID 10255521
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
CID 44563716
ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
CID 21117006
ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162496996
ethyl (2R)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2R)-3-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 99655883
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
CID 175540903
ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 163412550

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate (CID 24832845) is ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
The InChIKey is BOLYHVDBWILWSK-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H34Cl2N4O4/c1-4-32-22(31)18(27-19(29)14-26-21(30)20(25)15(2)3)13-16-5-7-17(8-6-16)28(11-9-23)12-10-24/h5-8,15,18,20H,4,9-14,25H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate?
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate has a molecular weight of 489.44 g/mol, XLogP of 1.66, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate is sourced from PubChem (CID 24832845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).