(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid

C13H16N2O4 — CID 175187189

IUPAC(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)Nc1ccc([N+](=O)[O-])c2c1CCC2
InChIInChI=1S/C13H16N2O4/c1-8(7-13(16)17)14-11-5-6-12(15(18)19)10-4-2-3-9(10)11/h5-6,8,14H,2-4,7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyURMNSOMHBMDETA-QMMMGPOBSA-N
MW264.28 g/mol
LogP2.36
Rot. Bonds5

About (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid

(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid (PubChem CID 175187189) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid
PubChem CID175187189
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)Nc1ccc([N+](=O)[O-])c2c1CCC2
InChIInChI=1S/C13H16N2O4/c1-8(7-13(16)17)14-11-5-6-12(15(18)19)10-4-2-3-9(10)11/h5-6,8,14H,2-4,7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyURMNSOMHBMDETA-QMMMGPOBSA-N
XLogP2.36
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid with MolForge

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Related Compounds

3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid (CID 175187189) is (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid is C[C@@H](CC(=O)O)Nc1ccc([N+](=O)[O-])c2c1CCC2.
What is the InChIKey of (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid?
The InChIKey is URMNSOMHBMDETA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(7-13(16)17)14-11-5-6-12(15(18)19)10-4-2-3-9(10)11/h5-6,8,14H,2-4,7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid?
(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid is sourced from PubChem (CID 175187189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).