(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid

C12H18N4O5 — CID 107829412

IUPAC(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)Nc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-7-9(6-16(2)15-7)14-12(20)13-8(11(18)19)4-5-10(17)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H2,13,14,20)/t8-/m1/s1
InChIKeyOVGMSHYFCMQYKK-MRVPVSSYSA-N
MW298.30 g/mol
LogP0.26
Rot. Bonds6

About (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107829412) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID107829412
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)Nc1cn(C)nc1C)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-7-9(6-16(2)15-7)14-12(20)13-8(11(18)19)4-5-10(17)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H2,13,14,20)/t8-/m1/s1
InChIKeyOVGMSHYFCMQYKK-MRVPVSSYSA-N
XLogP0.26
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107146663
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
(2R)-2-[(2-iodophenyl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107825786
(2S)-5-methoxy-2-[(2-methyltetrazol-5-yl)carbamoylamino]-5-oxopentanoic acid
CID 107828539
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
(2R)-5-methoxy-5-oxo-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 107820677
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
(2S)-5-methoxy-2-[(6-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107265688
(2R)-5-methoxy-5-oxo-2-(thiadiazol-5-ylcarbamoylamino)pentanoic acid
CID 107829369
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
(2S)-5-methoxy-5-oxo-2-(thiatriazol-5-ylcarbamoylamino)pentanoic acid
CID 107829375
(2S)-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820399

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid (CID 107829412) is (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)Nc1cn(C)nc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is OVGMSHYFCMQYKK-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7-9(6-16(2)15-7)14-12(20)13-8(11(18)19)4-5-10(17)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H2,13,14,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107829412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).