2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid

C24H21N3O3 — CID 57247181

IUPAC2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
SMILESN#Cc1cccc(CC(NC(=O)NC(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H21N3O3/c25-16-18-9-7-8-17(14-18)15-21(23(28)29)26-24(30)27-22(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-14,21-22H,15H2,(H,28,29)(H2,26,27,30)
InChIKeyDSGMIYFIDHSQOW-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.64
Rot. Bonds7

About 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid

2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid (PubChem CID 57247181) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
PubChem CID57247181
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
SMILESN#Cc1cccc(CC(NC(=O)NC(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H21N3O3/c25-16-18-9-7-8-17(14-18)15-21(23(28)29)26-24(30)27-22(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-14,21-22H,15H2,(H,28,29)(H2,26,27,30)
InChIKeyDSGMIYFIDHSQOW-UHFFFAOYSA-N
XLogP3.64
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 11512479
2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
CID 67614567
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid?
The IUPAC name of 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid (CID 57247181) is 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid.
What is the SMILES notation for 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid?
The canonical SMILES for 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid is N#Cc1cccc(CC(NC(=O)NC(c2ccccc2)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid?
The InChIKey is DSGMIYFIDHSQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c25-16-18-9-7-8-17(14-18)15-21(23(28)29)26-24(30)27-22(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-14,21-22H,15H2,(H,28,29)(H2,26,27,30).
What are the key properties of 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid?
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid is sourced from PubChem (CID 57247181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).