(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid

C15H19N3O5 — CID 120964539

IUPAC(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2)C(=O)O
InChIInChI=1S/C15H19N3O5/c1-8(2)5-12(15(20)21)16-11-7-10-9(3-4-14(19)17-10)6-13(11)18(22)23/h6-8,12,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyPVVFLSRTGPIGBP-LBPRGKRZSA-N
MW321.33 g/mol
LogP2.39
Rot. Bonds6

About (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid

(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid (PubChem CID 120964539) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
PubChem CID120964539
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2)C(=O)O
InChIInChI=1S/C15H19N3O5/c1-8(2)5-12(15(20)21)16-11-7-10-9(3-4-14(19)17-10)6-13(11)18(22)23/h6-8,12,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyPVVFLSRTGPIGBP-LBPRGKRZSA-N
XLogP2.39
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115691982
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
N-ethyl-2-[(5-nitro-2-oxo-1,3-dihydroindol-6-yl)amino]propanamide
CID 61480339
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
7-[(1-methylcyclobutyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115765386
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid (CID 120964539) is (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid is CC(C)C[C@H](Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid?
The InChIKey is PVVFLSRTGPIGBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-8(2)5-12(15(20)21)16-11-7-10-9(3-4-14(19)17-10)6-13(11)18(22)23/h6-8,12,16H,3-5H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid is sourced from PubChem (CID 120964539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).