(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C20H29Cl2N3O5 — CID 126510982

IUPAC(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29Cl2N3O5/c1-13-5-6-14(25(9-7-21)10-8-22)11-15(13)23-18(28)16(12-17(26)27)24-19(29)30-20(2,3)4/h5-6,11,16H,7-10,12H2,1-4H3,(H,23,28)(H,24,29)(H,26,27)/t16-/m1/s1
InChIKeyQRZDWJSHDKCAJV-MRXNPFEDSA-N
MW462.37 g/mol
LogP3.59
Rot. Bonds10

About (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 126510982) has the molecular formula C20H29Cl2N3O5 and a molecular weight of 462.37 g/mol. Its IUPAC name is (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID126510982
Molecular FormulaC20H29Cl2N3O5
Molecular Weight462.37 g/mol
Exact Mass461.15
IUPAC Name(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCc1ccc(N(CCCl)CCCl)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29Cl2N3O5/c1-13-5-6-14(25(9-7-21)10-8-22)11-15(13)23-18(28)16(12-17(26)27)24-19(29)30-20(2,3)4/h5-6,11,16H,7-10,12H2,1-4H3,(H,23,28)(H,24,29)(H,26,27)/t16-/m1/s1
InChIKeyQRZDWJSHDKCAJV-MRXNPFEDSA-N
XLogP3.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
(3R)-4-[4-[bis(2-chloroethyl)amino]phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511028
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118277097
tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 10972999
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 126510982) is (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is Cc1ccc(N(CCCl)CCCl)cc1NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is QRZDWJSHDKCAJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29Cl2N3O5/c1-13-5-6-14(25(9-7-21)10-8-22)11-15(13)23-18(28)16(12-17(26)27)24-19(29)30-20(2,3)4/h5-6,11,16H,7-10,12H2,1-4H3,(H,23,28)(H,24,29)(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 462.37 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126510982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).