3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H32Cl2N2O4 — CID 118277097

IUPAC3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1cc(N(CCCl)CCCl)ccc1C(C)(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C21H32Cl2N2O4/c1-15-12-16(25(10-8-22)11-9-23)6-7-17(15)21(5,13-18(26)27)14-24-19(28)29-20(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyFXIXUJMWZMXUEM-UHFFFAOYSA-N
MW447.40 g/mol
LogP4.54
Rot. Bonds10

About 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118277097) has the molecular formula C21H32Cl2N2O4 and a molecular weight of 447.40 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118277097
Molecular FormulaC21H32Cl2N2O4
Molecular Weight447.40 g/mol
Exact Mass446.17
IUPAC Name3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1cc(N(CCCl)CCCl)ccc1C(C)(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C21H32Cl2N2O4/c1-15-12-16(25(10-8-22)11-9-23)6-7-17(15)21(5,13-18(26)27)14-24-19(28)29-20(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyFXIXUJMWZMXUEM-UHFFFAOYSA-N
XLogP4.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276914
(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510982
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
tert-butyl N-[3-hydroxy-2-methyl-2-(2-methylphenyl)propyl]carbamate
CID 106507429
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
(3R)-4-[4-[bis(2-chloroethyl)amino]phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511028
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 50986491
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-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690
3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 175696520

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118277097) is 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1cc(N(CCCl)CCCl)ccc1C(C)(CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is FXIXUJMWZMXUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2O4/c1-15-12-16(25(10-8-22)11-9-23)6-7-17(15)21(5,13-18(26)27)14-24-19(28)29-20(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3,(H,24,28)(H,26,27).
What are the key properties of 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 447.40 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118277097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).