(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid

C15H17N3O4 — CID 122050070

IUPAC(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1nc2ccccc2cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H17N3O4/c1-9(2)7-12(15(19)20)17-14-13(18(21)22)8-10-5-3-4-6-11(10)16-14/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyRAEXRVLUYZWENK-LBPRGKRZSA-N
MW303.32 g/mol
LogP3.05
Rot. Bonds6

About (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid

(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid (PubChem CID 122050070) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
PubChem CID122050070
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](Nc1nc2ccccc2cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H17N3O4/c1-9(2)7-12(15(19)20)17-14-13(18(21)22)8-10-5-3-4-6-11(10)16-14/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyRAEXRVLUYZWENK-LBPRGKRZSA-N
XLogP3.05
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
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

4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71352519
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
(2S)-4-methyl-2-(2-nitro-2-phenylhydrazinyl)pentanoic acid
CID 155092384
(2S)-2-[(4,6-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71353902
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
methyl 4-methyl-2-[(3-methylquinoxalin-2-yl)amino]pentanoate
CID 62375037
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
(2S)-4-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]pentanoic acid
CID 137098064

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid (CID 122050070) is (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid is CC(C)C[C@H](Nc1nc2ccccc2cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid?
The InChIKey is RAEXRVLUYZWENK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)7-12(15(19)20)17-14-13(18(21)22)8-10-5-3-4-6-11(10)16-14/h3-6,8-9,12H,7H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid?
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 122050070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).