(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

C10H16N4O4 — CID 114007684

IUPAC(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1ccc(CNC(=O)NCC[C@H](O)C(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-14-5-3-7(13-14)6-12-10(18)11-4-2-8(15)9(16)17/h3,5,8,15H,2,4,6H2,1H3,(H,16,17)(H2,11,12,18)/t8-/m0/s1
InChIKeyFBYHHIYNHGYGKL-QMMMGPOBSA-N
MW256.26 g/mol
LogP-0.95
Rot. Bonds6

About (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114007684) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID114007684
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1ccc(CNC(=O)NCC[C@H](O)C(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-14-5-3-7(13-14)6-12-10(18)11-4-2-8(15)9(16)17/h3,5,8,15H,2,4,6H2,1H3,(H,16,17)(H2,11,12,18)/t8-/m0/s1
InChIKeyFBYHHIYNHGYGKL-QMMMGPOBSA-N
XLogP-0.95
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (CID 114007684) is (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is Cn1ccc(CNC(=O)NCC[C@H](O)C(=O)O)n1.
What is the InChIKey of (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is FBYHHIYNHGYGKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-14-5-3-7(13-14)6-12-10(18)11-4-2-8(15)9(16)17/h3,5,8,15H,2,4,6H2,1H3,(H,16,17)(H2,11,12,18)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114007684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).