(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid

C19H20N2O5 — CID 2212217

IUPAC(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)C[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-26-19(25)14-9-5-6-10-15(14)21-17(22)11-16(18(23)24)20-12-13-7-3-2-4-8-13/h2-10,16,20H,11-12H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyPAEKTFUHXXCOHI-MRXNPFEDSA-N
MW356.38 g/mol
LogP2.04
Rot. Bonds8

About (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid

(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 2212217) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID2212217
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1NC(=O)C[C@@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C19H20N2O5/c1-26-19(25)14-9-5-6-10-15(14)21-17(22)11-16(18(23)24)20-12-13-7-3-2-4-8-13/h2-10,16,20H,11-12H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyPAEKTFUHXXCOHI-MRXNPFEDSA-N
XLogP2.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(2-methoxycarbonylanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592253
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-triphenylphosphanium chloride
CID 88693193
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
CID 41397676
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate
CID 108951728
benzyl-ethyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8541461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid (CID 2212217) is (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1ccccc1NC(=O)C[C@@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is PAEKTFUHXXCOHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-26-19(25)14-9-5-6-10-15(14)21-17(22)11-16(18(23)24)20-12-13-7-3-2-4-8-13/h2-10,16,20H,11-12H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid?
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2212217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).