(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid

C15H17FN2O2 — CID 122050140

IUPAC(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccc2ccc(F)cc2n1)C(=O)O
InChIInChI=1S/C15H17FN2O2/c1-9(2)7-13(15(19)20)18-14-6-4-10-3-5-11(16)8-12(10)17-14/h3-6,8-9,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeySJZOGQJIUNCGGA-ZDUSSCGKSA-N
MW276.31 g/mol
LogP3.29
Rot. Bonds5

About (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid

(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 122050140) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
PubChem CID122050140
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](Nc1ccc2ccc(F)cc2n1)C(=O)O
InChIInChI=1S/C15H17FN2O2/c1-9(2)7-13(15(19)20)18-14-6-4-10-3-5-11(16)8-12(10)17-14/h3-6,8-9,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeySJZOGQJIUNCGGA-ZDUSSCGKSA-N
XLogP3.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(7-fluoroquinolin-2-yl)amino]-3-methylbutanoic acid
CID 122050819
(2S)-2-[(5-fluoro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 120964579
(2S)-2-[(7-fluoroquinolin-4-yl)amino]-4-methylpentanoic acid
CID 122050192
3-(7-fluoroquinolin-2-yl)-2-methylpropanoic acid
CID 82243062
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2R)-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 122049164
(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050186
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
(2S)-2-[(2-benzylpyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050124
(2R)-2-[[2-(difluoromethoxy)-4-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119364700
(2S)-2-[(7-fluoroquinazolin-2-yl)amino]-3-hydroxypropanoic acid
CID 167978058
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid (CID 122050140) is (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1ccc2ccc(F)cc2n1)C(=O)O.
What is the InChIKey of (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is SJZOGQJIUNCGGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-9(2)7-13(15(19)20)18-14-6-4-10-3-5-11(16)8-12(10)17-14/h3-6,8-9,13H,7H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid?
(2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoroquinolin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 122050140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).