1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid

C31H31NO3 — CID 69463579

IUPAC1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid
SMILESCC(C)C(=O)N(c1ccccc1-c1ccccc1)[C@@H](C)C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21NO3.C12H10/c1-13(2)18(21)20(14(3)19(22)23)17-12-8-7-11-16(17)15-9-5-4-6-10-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-14H,1-3H3,(H,22,23);1-10H/t14-;/m0./s1
InChIKeyCNUNSNIWNDIKEC-UQKRIMTDSA-N
MW465.59 g/mol
LogP7.17
Rot. Bonds6

About 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid

1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid (PubChem CID 69463579) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid.

Molecular Properties

Compound Name1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid
PubChem CID69463579
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid
SMILESCC(C)C(=O)N(c1ccccc1-c1ccccc1)[C@@H](C)C(=O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21NO3.C12H10/c1-13(2)18(21)20(14(3)19(22)23)17-12-8-7-11-16(17)15-9-5-4-6-10-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-14H,1-3H3,(H,22,23);1-10H/t14-;/m0./s1
InChIKeyCNUNSNIWNDIKEC-UQKRIMTDSA-N
XLogP7.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
N-benzoyl-N-(2-phenylphenyl)benzamide
CID 70019848
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547
N-(2-phenylphenyl)acetohydrazide
CID 175208491
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
ethyl (2S)-2-[N-(fluoromethyl)-2-phenylanilino]propanoate
CID 141179490
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
CID 70542986
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
N-methyl-2-(4-methylphenyl)-2-phenyl-N-(2-phenylphenyl)acetamide
CID 67626641
azane;N,N-dimethyl-2-phenylaniline
CID 162317872

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid?
The IUPAC name of 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid (CID 69463579) is 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid.
What is the SMILES notation for 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid?
The canonical SMILES for 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid is CC(C)C(=O)N(c1ccccc1-c1ccccc1)[C@@H](C)C(=O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid?
The InChIKey is CNUNSNIWNDIKEC-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H21NO3.C12H10/c1-13(2)18(21)20(14(3)19(22)23)17-12-8-7-11-16(17)15-9-5-4-6-10-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-14H,1-3H3,(H,22,23);1-10H/t14-;/m0./s1.
What are the key properties of 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid?
1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;(2S)-2-[N-(2-methylpropanoyl)-2-phenylanilino]propanoic acid is sourced from PubChem (CID 69463579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).