(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid

C11H18N4O4 — CID 114005816

IUPAC(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(NCCCn1cccn1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H18N4O4/c16-8-3-9(10(17)18)14-11(19)12-4-1-6-15-7-2-5-13-15/h2,5,7,9,16H,1,3-4,6,8H2,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyZZSVWMPAJQCQSW-VIFPVBQESA-N
MW270.29 g/mol
LogP-0.59
Rot. Bonds8

About (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid

(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 114005816) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID114005816
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(NCCCn1cccn1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H18N4O4/c16-8-3-9(10(17)18)14-11(19)12-4-1-6-15-7-2-5-13-15/h2,5,7,9,16H,1,3-4,6,8H2,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyZZSVWMPAJQCQSW-VIFPVBQESA-N
XLogP-0.59
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-oxo-2-(3-pyrazol-1-ylpropylcarbamoylamino)pentanoic acid
CID 103995727
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
(2R)-4-hydroxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 107828886
(2R)-4-amino-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 107826754
2-hydroxy-3-(3-pyrazol-1-ylpropylcarbamoylamino)propanoic acid
CID 113413056
3-cyclopropyl-2-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 114188996
(2S)-4-methoxy-4-oxo-2-(2-pyrazol-1-ylethylcarbamoylamino)butanoic acid
CID 63305203
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
CID 114005613
1-(1-cyclopropylethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47221371
1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 111337992
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid (CID 114005816) is (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid is O=C(NCCCn1cccn1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is ZZSVWMPAJQCQSW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O4/c16-8-3-9(10(17)18)14-11(19)12-4-1-6-15-7-2-5-13-15/h2,5,7,9,16H,1,3-4,6,8H2,(H,17,18)(H2,12,14,19)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114005816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).