(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid

C21H31NO4 — CID 18659792

IUPAC(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H31NO4/c1-5-6-12-17(20(25)26)22-19(24)16(14-18(23)21(2,3)4)13-15-10-8-7-9-11-15/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyJNKDGGADFCGKDJ-SJORKVTESA-N
MW361.48 g/mol
LogP3.61
Rot. Bonds10

About (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid

(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid (PubChem CID 18659792) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
PubChem CID18659792
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H31NO4/c1-5-6-12-17(20(25)26)22-19(24)16(14-18(23)21(2,3)4)13-15-10-8-7-9-11-15/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyJNKDGGADFCGKDJ-SJORKVTESA-N
XLogP3.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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

Analyze (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid with MolForge

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Related Compounds

N-(1-amino-1-oxohexan-2-yl)-2-benzyl-5-tert-butylsulfonyl-4-oxopentanamide
CID 70049982
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
(2S)-2-[[(2S)-2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]hexanoic acid
CID 135369937
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid (CID 18659792) is (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H](CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid?
The InChIKey is JNKDGGADFCGKDJ-SJORKVTESA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-6-12-17(20(25)26)22-19(24)16(14-18(23)21(2,3)4)13-15-10-8-7-9-11-15/h7-11,16-17H,5-6,12-14H2,1-4H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid?
(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid has a molecular weight of 361.48 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]hexanoic acid is sourced from PubChem (CID 18659792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).