(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

C15H18N2O5 — CID 7592253

IUPAC(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)Nc1ccccc1C(=O)OC)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-3-8-16-12(14(19)20)9-13(18)17-11-7-5-4-6-10(11)15(21)22-2/h3-7,12,16H,1,8-9H2,2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeySECVLRYVBXPSIC-GFCCVEGCSA-N
MW306.32 g/mol
LogP1.03
Rot. Bonds8

About (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid

(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (PubChem CID 7592253) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
PubChem CID7592253
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
SMILESC=CCN[C@H](CC(=O)Nc1ccccc1C(=O)OC)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-3-8-16-12(14(19)20)9-13(18)17-11-7-5-4-6-10(11)15(21)22-2/h3-7,12,16H,1,8-9H2,2H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeySECVLRYVBXPSIC-GFCCVEGCSA-N
XLogP1.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
4-(2-hydroxy-5-methylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581186
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-triphenylphosphanium chloride
CID 88693193
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986
methyl 2-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131158

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The IUPAC name of (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid (CID 7592253) is (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is C=CCN[C@H](CC(=O)Nc1ccccc1C(=O)OC)C(=O)O.
What is the InChIKey of (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
The InChIKey is SECVLRYVBXPSIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-8-16-12(14(19)20)9-13(18)17-11-7-5-4-6-10(11)15(21)22-2/h3-7,12,16H,1,8-9H2,2H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid?
(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 7592253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).