(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid

C11H17N3O4 — CID 10264334

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)7-14-6-4-5-12-14/h4-6,8H,7H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyJPGQESMEFISORC-QMMMGPOBSA-N
MW255.27 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid (PubChem CID 10264334) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid
PubChem CID10264334
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)7-14-6-4-5-12-14/h4-6,8H,7H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyJPGQESMEFISORC-QMMMGPOBSA-N
XLogP0.86
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid (CID 10264334) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cn1cccn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid?
The InChIKey is JPGQESMEFISORC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)13-8(9(15)16)7-14-6-4-5-12-14/h4-6,8H,7H2,1-3H3,(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 10264334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).