(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C22H24N2O4 — CID 59608135

IUPAC(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)/C=C\N)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-15(22(27)28)13-19(24-21(26)20(25)11-12-23)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14,23H2,1H3,(H,24,26)(H,27,28)/b12-11-/t15-,19+/m1/s1
InChIKeyAYZWGESJGMHRCK-ACICJQOESA-N
MW380.44 g/mol
LogP2.53
Rot. Bonds9

About (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 59608135) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID59608135
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)/C=C\N)C(=O)O
InChIInChI=1S/C22H24N2O4/c1-15(22(27)28)13-19(24-21(26)20(25)11-12-23)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14,23H2,1H3,(H,24,26)(H,27,28)/b12-11-/t15-,19+/m1/s1
InChIKeyAYZWGESJGMHRCK-ACICJQOESA-N
XLogP2.53
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R,4S)-4-[(4-amino-2-oxobut-3-enoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 154430433
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
(2R)-4-[(3-carboxy-3-methylbutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724250
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
2-methyl-4-[(2-oxo-3H-1,3-thiazole-5-carbonyl)amino]-5-(4-phenylphenyl)pentanoic acid
CID 67505890
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201
cis-(1R,3S)-3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59608194

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 59608135) is (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(=O)/C=C\N)C(=O)O.
What is the InChIKey of (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is AYZWGESJGMHRCK-ACICJQOESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(22(27)28)13-19(24-21(26)20(25)11-12-23)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-12,15,19H,13-14,23H2,1H3,(H,24,26)(H,27,28)/b12-11-/t15-,19+/m1/s1.
What are the key properties of (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 59608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).