(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid

C15H18FNO3 — CID 124691127

IUPAC(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)cc1F
InChIInChI=1S/C15H18FNO3/c1-9-3-4-11(7-13(9)16)14(18)17(12-5-6-12)8-10(2)15(19)20/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyLEJWOQHMDMHNDX-JTQLQIEISA-N
MW279.31 g/mol
LogP2.46
Rot. Bonds5

About (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid

(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 124691127) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID124691127
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)cc1F
InChIInChI=1S/C15H18FNO3/c1-9-3-4-11(7-13(9)16)14(18)17(12-5-6-12)8-10(2)15(19)20/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyLEJWOQHMDMHNDX-JTQLQIEISA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
3-amino-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzamide
CID 61107794
N-(2-aminoethyl)-N-cyclopentyl-3-fluoro-4-methylbenzamide
CID 63755708
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
CID 136552014
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-3-fluoro-4-methylbenzamide
CID 33344663
2-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]acetic acid
CID 63210029
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid (CID 124691127) is (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid is Cc1ccc(C(=O)N(C[C@H](C)C(=O)O)C2CC2)cc1F.
What is the InChIKey of (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is LEJWOQHMDMHNDX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-3-4-11(7-13(9)16)14(18)17(12-5-6-12)8-10(2)15(19)20/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 124691127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).