2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid

C21H31NO4 — CID 174301937

IUPAC2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
SMILESCCCCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO4/c1-4-5-11-18(23)14-17(13-16-9-7-6-8-10-16)20(24)22-19(21(25)26)12-15(2)3/h6-10,15,17,19H,4-5,11-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyQPFWFSTXCSSRRM-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.61
Rot. Bonds12

About 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid

2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid (PubChem CID 174301937) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
PubChem CID174301937
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
SMILESCCCCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO4/c1-4-5-11-18(23)14-17(13-16-9-7-6-8-10-16)20(24)22-19(21(25)26)12-15(2)3/h6-10,15,17,19H,4-5,11-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyQPFWFSTXCSSRRM-UHFFFAOYSA-N
XLogP3.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
CID 18659792
2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 23196259
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
1,3-dichloropropan-2-one;2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 20832988
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid (CID 174301937) is 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid is CCCCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid?
The InChIKey is QPFWFSTXCSSRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-5-11-18(23)14-17(13-16-9-7-6-8-10-16)20(24)22-19(21(25)26)12-15(2)3/h6-10,15,17,19H,4-5,11-14H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid?
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid has a molecular weight of 361.48 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 174301937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).