4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid

C19H21NO3 — CID 120686337

IUPAC4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
SMILESC[C@H](C(=O)NC(CCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(15-8-4-2-5-9-15)19(23)20-17(12-13-18(21)22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17?/m0/s1
InChIKeyFMLMKJHAECQBKP-MBIQTGHCSA-N
MW311.38 g/mol
LogP3.51
Rot. Bonds7

About 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid

4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid (PubChem CID 120686337) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
PubChem CID120686337
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
SMILESC[C@H](C(=O)NC(CCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(15-8-4-2-5-9-15)19(23)20-17(12-13-18(21)22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17?/m0/s1
InChIKeyFMLMKJHAECQBKP-MBIQTGHCSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]-4-phenylbutanoic acid
CID 120686336
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
CID 107144822
4-[2-(4-methoxyphenoxy)propanoylamino]-4-phenylbutanoic acid
CID 119201282
4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 119201306
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid (CID 120686337) is 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid is C[C@H](C(=O)NC(CCC(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid?
The InChIKey is FMLMKJHAECQBKP-MBIQTGHCSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(15-8-4-2-5-9-15)19(23)20-17(12-13-18(21)22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17?/m0/s1.
What are the key properties of 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid?
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 120686337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).