(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

C15H19FN2O4 — CID 99776333

IUPAC(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C15H19FN2O4/c1-8(2)6-13(19)18-12-5-4-10(7-11(12)16)14(20)17-9(3)15(21)22/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-/m0/s1
InChIKeyNCFFQQWNCKESKH-VIFPVBQESA-N
MW310.33 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (PubChem CID 99776333) has the molecular formula C15H19FN2O4 and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
PubChem CID99776333
Molecular FormulaC15H19FN2O4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C15H19FN2O4/c1-8(2)6-13(19)18-12-5-4-10(7-11(12)16)14(20)17-9(3)15(21)22/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-/m0/s1
InChIKeyNCFFQQWNCKESKH-VIFPVBQESA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526677
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119605802
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535
(2S)-2-[[3-fluoro-4-(hexadecylamino)benzoyl]amino]propanoic acid
CID 54375610
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (CID 99776333) is (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is CC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is NCFFQQWNCKESKH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-8(2)6-13(19)18-12-5-4-10(7-11(12)16)14(20)17-9(3)15(21)22/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 99776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).