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

C14H17ClN2O5 — CID 22996957

IUPAC2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid
SMILESNC(CCC(=O)O)(C(=O)O)C(=O)c1ccccc1NCCCl
InChIInChI=1S/C14H17ClN2O5/c15-7-8-17-10-4-2-1-3-9(10)12(20)14(16,13(21)22)6-5-11(18)19/h1-4,17H,5-8,16H2,(H,18,19)(H,21,22)
InChIKeyLFISGGRTERNEQO-UHFFFAOYSA-N
MW328.75 g/mol
LogP1.17
Rot. Bonds9

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

2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid (PubChem CID 22996957) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid.

Molecular Properties

Compound Name2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid
PubChem CID22996957
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid
SMILESNC(CCC(=O)O)(C(=O)O)C(=O)c1ccccc1NCCCl
InChIInChI=1S/C14H17ClN2O5/c15-7-8-17-10-4-2-1-3-9(10)12(20)14(16,13(21)22)6-5-11(18)19/h1-4,17H,5-8,16H2,(H,18,19)(H,21,22)
InChIKeyLFISGGRTERNEQO-UHFFFAOYSA-N
XLogP1.17
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-2-[2-(2-chloroethylamino)benzoyl]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

(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
CID 68522690
2-amino-2-(2-phenylacetyl)pentanedioic acid
CID 23292574
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
3-[[2-(propylamino)benzoyl]amino]propanoic acid
CID 63107977
2-[2-(2-chloroethylsulfonyl)ethylamino]benzoic acid
CID 173307369
2-amino-2-(2-hydroxybenzoyl)butanoic acid
CID 66780972
2-amino-2-anilinopentanedioic acid
CID 19022725
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
3-(2-carbamoylanilino)propanoate
CID 40564413
3-chloropropanoic acid;phenol
CID 174770989
benzene;3-chloropropanoic acid
CID 70473560
2-chloro-N-[2-(2,2,2-trifluoroacetyl)phenyl]acetamide
CID 174969003

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid?
The IUPAC name of 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid (CID 22996957) is 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid.
What is the SMILES notation for 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid?
The canonical SMILES for 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid is NC(CCC(=O)O)(C(=O)O)C(=O)c1ccccc1NCCCl.
What is the InChIKey of 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid?
The InChIKey is LFISGGRTERNEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c15-7-8-17-10-4-2-1-3-9(10)12(20)14(16,13(21)22)6-5-11(18)19/h1-4,17H,5-8,16H2,(H,18,19)(H,21,22).
What are the key properties of 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid?
2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid has a molecular weight of 328.75 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(2-chloroethylamino)benzoyl]pentanedioic acid is sourced from PubChem (CID 22996957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).