(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid

C13H16FNO3 — CID 97234251

IUPAC(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
SMILESC[C@H](C(=O)N[C@@H](C)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-8(6-12(16)17)15-13(18)9(2)10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyUCDLKOQYEIQDEL-IUCAKERBSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds5

About (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid

(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid (PubChem CID 97234251) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
PubChem CID97234251
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
SMILESC[C@H](C(=O)N[C@@H](C)CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-8(6-12(16)17)15-13(18)9(2)10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyUCDLKOQYEIQDEL-IUCAKERBSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
2-(3-fluorophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500340
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
CID 119199718
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
4-amino-5-[1-(3-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890884

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid (CID 97234251) is (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid is C[C@H](C(=O)N[C@@H](C)CC(=O)O)c1cccc(F)c1.
What is the InChIKey of (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid?
The InChIKey is UCDLKOQYEIQDEL-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(6-12(16)17)15-13(18)9(2)10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,18)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid?
(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 97234251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).