(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

C12H18N4O5 — CID 63305347

IUPAC(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-15-5-4-13-9(15)7-16(2)12(20)14-8(11(18)19)6-10(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-/m0/s1
InChIKeyCTBTVPOVSGGEJI-QMMMGPOBSA-N
MW298.30 g/mol
LogP-0.42
Rot. Bonds6

About (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63305347) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
PubChem CID63305347
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-15-5-4-13-9(15)7-16(2)12(20)14-8(11(18)19)6-10(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-/m0/s1
InChIKeyCTBTVPOVSGGEJI-QMMMGPOBSA-N
XLogP-0.42
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 55144045
(2R)-4-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 78923453
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63026754
3-hydroxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 63026905
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
2-chloro-N-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]propanamide
CID 63026922
(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828053
3-methoxy-2-[2-(1-methylimidazol-2-yl)ethylamino]propanoic acid
CID 103247006
(2S)-4-methoxy-2-[[methyl(3-methylbutyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304857
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
(2S)-4-methoxy-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 104868684
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (CID 63305347) is (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N(C)Cc1nccn1C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is CTBTVPOVSGGEJI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-15-5-4-13-9(15)7-16(2)12(20)14-8(11(18)19)6-10(17)21-3/h4-5,8H,6-7H2,1-3H3,(H,14,20)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 298.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).