(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid

C21H25NO3 — CID 58019158

IUPAC(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid
SMILESCC(C)[C@@H](Cc1ccccc1)C[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-15(2)18(13-16-9-5-3-6-10-16)14-19(21(24)25)22-20(23)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1
InChIKeyPUMCLBRQAUGDCJ-OALUTQOASA-N
MW339.44 g/mol
LogP3.77
Rot. Bonds8

About (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid

(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid (PubChem CID 58019158) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid
PubChem CID58019158
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid
SMILESCC(C)[C@@H](Cc1ccccc1)C[C@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-15(2)18(13-16-9-5-3-6-10-16)14-19(21(24)25)22-20(23)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1
InChIKeyPUMCLBRQAUGDCJ-OALUTQOASA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-benzamido-4-methyl-5-oxohexanoic acid
CID 139610506
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
CID 88771284
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid?
The IUPAC name of (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid (CID 58019158) is (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid.
What is the SMILES notation for (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid?
The canonical SMILES for (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid is CC(C)[C@@H](Cc1ccccc1)C[C@H](NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid?
The InChIKey is PUMCLBRQAUGDCJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(2)18(13-16-9-5-3-6-10-16)14-19(21(24)25)22-20(23)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid?
(2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzamido-4-benzyl-5-methylhexanoic acid is sourced from PubChem (CID 58019158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).