(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid

C12H15N3O5 — CID 63327853

IUPAC(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1cnccc1C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-7-3-4-13-6-9(7)15-12(19)14-8(11(17)18)5-10(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyBXIGKCHVBUGYFF-QMMMGPOBSA-N
MW281.27 g/mol
LogP0.53
Rot. Bonds5

About (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63327853) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63327853
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1cnccc1C)C(=O)O
InChIInChI=1S/C12H15N3O5/c1-7-3-4-13-6-9(7)15-12(19)14-8(11(17)18)5-10(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1
InChIKeyBXIGKCHVBUGYFF-QMMMGPOBSA-N
XLogP0.53
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
5-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 81082252
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
1,3-bis(4-methyl-3-pyridinyl)urea
CID 86818735
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229
1-ethyl-3-(4-methyl-3-pyridinyl)urea
CID 115776522
3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 64894990
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
2-acetamido-N-(4-methyl-3-pyridinyl)-3-sulfanylpropanamide
CID 107769542
methyl N-(4-methyl-3-pyridinyl)carbamate
CID 11672725

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid (CID 63327853) is (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Nc1cnccc1C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is BXIGKCHVBUGYFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7-3-4-13-6-9(7)15-12(19)14-8(11(17)18)5-10(16)20-2/h3-4,6,8H,5H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63327853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).