(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

C12H18N4O5 — CID 107828053

IUPAC(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-16(7-9-13-5-6-14-9)12(20)15-8(11(18)19)3-4-10(17)21-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8-/m1/s1
InChIKeyMLGMJWQKPDPCKE-MRVPVSSYSA-N
MW298.30 g/mol
LogP-0.04
Rot. Bonds7

About (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107828053) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107828053
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-16(7-9-13-5-6-14-9)12(20)15-8(11(18)19)3-4-10(17)21-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8-/m1/s1
InChIKeyMLGMJWQKPDPCKE-MRVPVSSYSA-N
XLogP-0.04
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 114144716
(2S)-5-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 114005480
(2R)-5-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107828176
3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
CID 122570121
(2R)-2-[[butyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005321
(2R)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827833
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827291
(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005859
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828313
(2S)-4-methoxy-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 63305347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 107828053) is (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is MLGMJWQKPDPCKE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-16(7-9-13-5-6-14-9)12(20)15-8(11(18)19)3-4-10(17)21-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)(H,15,20)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 298.30 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107828053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).