1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

C18H25Cl2N3O3 — CID 11384082

IUPAC1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H25Cl2N3O3/c19-7-10-22(11-8-20)14-5-3-13(4-6-14)12-15(21)17(24)23-9-1-2-16(23)18(25)26/h3-6,15-16H,1-2,7-12,21H2,(H,25,26)
InChIKeyQDFGLPROGONCOF-UHFFFAOYSA-N
MW402.32 g/mol
LogP1.92
Rot. Bonds9

About 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11384082) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11384082
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H25Cl2N3O3/c19-7-10-22(11-8-20)14-5-3-13(4-6-14)12-15(21)17(24)23-9-1-2-16(23)18(25)26/h3-6,15-16H,1-2,7-12,21H2,(H,25,26)
InChIKeyQDFGLPROGONCOF-UHFFFAOYSA-N
XLogP1.92
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
[5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 22855877
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 3037777
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S,4R)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175819948
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 11384082) is 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QDFGLPROGONCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O3/c19-7-10-22(11-8-20)14-5-3-13(4-6-14)12-15(21)17(24)23-9-1-2-16(23)18(25)26/h3-6,15-16H,1-2,7-12,21H2,(H,25,26).
What are the key properties of 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.32 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).