(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid

C11H18N4O4 — CID 80756757

IUPAC(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-7-8(5-13-15-7)3-2-4-12-11(19)14-9(6-16)10(17)18/h5,9,16H,2-4,6H2,1H3,(H,13,15)(H,17,18)(H2,12,14,19)/t9-/m1/s1
InChIKeyLKKTUMZKWQFFTI-SECBINFHSA-N
MW270.29 g/mol
LogP-0.60
Rot. Bonds7

About (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid

(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid (PubChem CID 80756757) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
PubChem CID80756757
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
SMILESCc1[nH]ncc1CCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-7-8(5-13-15-7)3-2-4-12-11(19)14-9(6-16)10(17)18/h5,9,16H,2-4,6H2,1H3,(H,13,15)(H,17,18)(H2,12,14,19)/t9-/m1/s1
InChIKeyLKKTUMZKWQFFTI-SECBINFHSA-N
XLogP-0.60
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
CID 64894782
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
4-methyl-4-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]pentanoic acid
CID 62048003
(2R)-4-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 78976359
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 110911683
3-[ethyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62852861
(2S)-4-amino-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717749
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025
3-[methyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]propanoic acid
CID 62039653
2-(aminomethyl)-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62038992

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid (CID 80756757) is (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid is Cc1[nH]ncc1CCCNC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is LKKTUMZKWQFFTI-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7-8(5-13-15-7)3-2-4-12-11(19)14-9(6-16)10(17)18/h5,9,16H,2-4,6H2,1H3,(H,13,15)(H,17,18)(H2,12,14,19)/t9-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid?
(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).