2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid

C14H15N3O6 — CID 70014749

IUPAC2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid
SMILESNC(C(=O)O)C1C(C(=O)O)C1C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O6/c15-10(14(22)23)7-8(9(7)13(20)21)12(19)17-16-11(18)6-4-2-1-3-5-6/h1-5,7-10H,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeyCYMVSPJBYOBBDE-UHFFFAOYSA-N
MW321.29 g/mol
LogP-1.19
Rot. Bonds5

About 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid

2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 70014749) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID70014749
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid
SMILESNC(C(=O)O)C1C(C(=O)O)C1C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O6/c15-10(14(22)23)7-8(9(7)13(20)21)12(19)17-16-11(18)6-4-2-1-3-5-6/h1-5,7-10H,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeyCYMVSPJBYOBBDE-UHFFFAOYSA-N
XLogP-1.19
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic 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-amino-1-benzamidoguanidine
CID 55280611
N'-(2-amino-3-methylbutanoyl)benzohydrazide
CID 82116600
(2R)-2-amino-2-benzamidoacetic acid
CID 86334519
benzamidothiourea
CID 781748
N'-(2-hydroxycyclopentanecarbonyl)benzohydrazide
CID 110013610
N'-benzoyl-1-pyrimidin-2-ylpiperidine-4-carbohydrazide
CID 3223145
2-amino-2-benzamidoacetic acid;hydrochloride
CID 174337324
N-[[amino-(2-benzoylhydrazinyl)methylidene]amino]benzamide
CID 154143836
2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride
CID 87906519
(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51007728
N'-(2-oxo-2-phenylacetyl)benzohydrazide
CID 12792453
2-amino-3-benzamido-4-phenylbutanoic acid
CID 12502888

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid (CID 70014749) is 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid is NC(C(=O)O)C1C(C(=O)O)C1C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is CYMVSPJBYOBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c15-10(14(22)23)7-8(9(7)13(20)21)12(19)17-16-11(18)6-4-2-1-3-5-6/h1-5,7-10H,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid?
2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 321.29 g/mol, XLogP of -1.19, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70014749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).