2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid

C17H19N3O7 — CID 119202590

IUPAC2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C1CC1
InChIInChI=1S/C17H19N3O7/c1-10(16(22)23)19(11-4-5-11)15(21)3-2-8-18-13-7-6-12(20(25)26)9-14(13)27-17(18)24/h6-7,9-11H,2-5,8H2,1H3,(H,22,23)
InChIKeyLASQCBSAKDUKAH-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.75
Rot. Bonds8

About 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid

2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid (PubChem CID 119202590) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
PubChem CID119202590
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C1CC1
InChIInChI=1S/C17H19N3O7/c1-10(16(22)23)19(11-4-5-11)15(21)3-2-8-18-13-7-6-12(20(25)26)9-14(13)27-17(18)24/h6-7,9-11H,2-5,8H2,1H3,(H,22,23)
InChIKeyLASQCBSAKDUKAH-UHFFFAOYSA-N
XLogP1.75
TPSA135.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic 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)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46598838
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid (CID 119202590) is 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid?
The InChIKey is LASQCBSAKDUKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-10(16(22)23)19(11-4-5-11)15(21)3-2-8-18-13-7-6-12(20(25)26)9-14(13)27-17(18)24/h6-7,9-11H,2-5,8H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid?
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid has a molecular weight of 377.35 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 119202590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).