3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C22H25FN2O4 — CID 7042865

IUPAC3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-3-14(2)20(25-21(28)16-7-5-4-6-8-16)22(29)24-18(13-19(26)27)15-9-11-17(23)12-10-15/h4-12,14,18,20H,3,13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t14-,18?,20-/m0/s1
InChIKeyZUFFWHASOZOLTO-GUVZCDSQSA-N
MW400.45 g/mol
LogP3.30
Rot. Bonds9

About 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 7042865) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID7042865
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-3-14(2)20(25-21(28)16-7-5-4-6-8-16)22(29)24-18(13-19(26)27)15-9-11-17(23)12-10-15/h4-12,14,18,20H,3,13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t14-,18?,20-/m0/s1
InChIKeyZUFFWHASOZOLTO-GUVZCDSQSA-N
XLogP3.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 7042865) is 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ZUFFWHASOZOLTO-GUVZCDSQSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-14(2)20(25-21(28)16-7-5-4-6-8-16)22(29)24-18(13-19(26)27)15-9-11-17(23)12-10-15/h4-12,14,18,20H,3,13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t14-,18?,20-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 7042865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).