(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid

C19H16N2O3 — CID 135016360

IUPAC(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16N2O3/c1-13(12-20)16(14-8-4-2-5-9-14)17(19(23)24)21-18(22)15-10-6-3-7-11-15/h2-11,16-17H,1H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1
InChIKeyDSWMNQPGXCVOQQ-IAGOWNOFSA-N
MW320.35 g/mol
LogP2.73
Rot. Bonds6

About (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid

(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid (PubChem CID 135016360) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid
PubChem CID135016360
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16N2O3/c1-13(12-20)16(14-8-4-2-5-9-14)17(19(23)24)21-18(22)15-10-6-3-7-11-15/h2-11,16-17H,1H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1
InChIKeyDSWMNQPGXCVOQQ-IAGOWNOFSA-N
XLogP2.73
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
CID 139256356
(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425649
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2,2-dibenzamidoacetic acid
CID 12521150
(2S)-2-[(4-cyanobenzoyl)amino]-2-phenylacetic acid
CID 30112923
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425655
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
(2R,3S)-3-benzamido-3-phenyl-2-phosphanyloxypropanoic acid
CID 71168164
N-[(2R)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9110395
N-carbonocyanidoylbenzamide
CID 121227366

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid?
The IUPAC name of (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid (CID 135016360) is (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid.
What is the SMILES notation for (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid?
The canonical SMILES for (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid is C=C(C#N)[C@H](c1ccccc1)[C@@H](NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid?
The InChIKey is DSWMNQPGXCVOQQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13(12-20)16(14-8-4-2-5-9-14)17(19(23)24)21-18(22)15-10-6-3-7-11-15/h2-11,16-17H,1H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1.
What are the key properties of (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid?
(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid is sourced from PubChem (CID 135016360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).