1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid

C22H29NO3 — CID 174536151

IUPAC1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)N[C@H](C(=O)O)C(C)C.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H19NO3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6-8(12)11-9(7(2)3)10(13)14/h1-10H;7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t;9-/m.0/s1
InChIKeyGJEQNUYOZRRCQM-NPULLEENSA-N
MW355.48 g/mol
LogP4.76
Rot. Bonds7

About 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid

1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid (PubChem CID 174536151) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid.

Molecular Properties

Compound Name1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
PubChem CID174536151
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)N[C@H](C(=O)O)C(C)C.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H19NO3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6-8(12)11-9(7(2)3)10(13)14/h1-10H;7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t;9-/m.0/s1
InChIKeyGJEQNUYOZRRCQM-NPULLEENSA-N
XLogP4.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione
CID 174776333
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
CID 119169932
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid?
The IUPAC name of 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid (CID 174536151) is 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid.
What is the SMILES notation for 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid?
The canonical SMILES for 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid is CCCCC(=O)N[C@H](C(=O)O)C(C)C.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid?
The InChIKey is GJEQNUYOZRRCQM-NPULLEENSA-N. The full InChI is InChI=1S/C12H10.C10H19NO3/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6-8(12)11-9(7(2)3)10(13)14/h1-10H;7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t;9-/m.0/s1.
What are the key properties of 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid?
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid is sourced from PubChem (CID 174536151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).