(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid

C14H17ClN2O5 — CID 68522690

IUPAC(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccccc1NCCCl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c15-7-8-16-10-4-2-1-3-9(10)13(20)17-11(14(21)22)5-6-12(18)19/h1-4,11,16H,5-8H2,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyOIHWIUIEFGQXDN-NSHDSACASA-N
MW328.75 g/mol
LogP1.39
Rot. Bonds9

About (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid

(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid (PubChem CID 68522690) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
PubChem CID68522690
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccccc1NCCCl)C(=O)O
InChIInChI=1S/C14H17ClN2O5/c15-7-8-16-10-4-2-1-3-9(10)13(20)17-11(14(21)22)5-6-12(18)19/h1-4,11,16H,5-8H2,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1
InChIKeyOIHWIUIEFGQXDN-NSHDSACASA-N
XLogP1.39
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid 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-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
2-[(2-methoxycarbonylbenzoyl)amino]pentanedioic acid
CID 108785494
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid
CID 22996957
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid (CID 68522690) is (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccccc1NCCCl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid?
The InChIKey is OIHWIUIEFGQXDN-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClN2O5/c15-7-8-16-10-4-2-1-3-9(10)13(20)17-11(14(21)22)5-6-12(18)19/h1-4,11,16H,5-8H2,(H,17,20)(H,18,19)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid?
(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid has a molecular weight of 328.75 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 68522690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).