(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

C12H18N4O5 — CID 63305171

IUPAC(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-7(2)16-6-8(5-13-16)14-12(20)15-9(11(18)19)4-10(17)21-3/h5-7,9H,4H2,1-3H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyYZRKWFHCUNJZSF-VIFPVBQESA-N
MW298.30 g/mol
LogP0.60
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 63305171) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID63305171
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-7(2)16-6-8(5-13-16)14-12(20)15-9(11(18)19)4-10(17)21-3/h5-7,9H,4H2,1-3H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyYZRKWFHCUNJZSF-VIFPVBQESA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid with MolForge

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Related Compounds

4-amino-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904110
(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62903759
(2R)-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 78918579
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62902522
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904639
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methoxypropanoic acid
CID 81084939
5-oxo-5-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62903409
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 78976075
4-oxo-4-[(1-propan-2-ylpyrazol-4-yl)amino]butanoic acid
CID 62904061
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 61209725

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 63305171) is (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is COC(=O)C[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is YZRKWFHCUNJZSF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7(2)16-6-8(5-13-16)14-12(20)15-9(11(18)19)4-10(17)21-3/h5-7,9H,4H2,1-3H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 63305171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).