(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H16ClN3O4 — CID 124679414

IUPAC(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cn1nccc1Cl)C(=O)O
InChIInChI=1S/C11H16ClN3O4/c1-11(2,3)19-10(18)14-7(9(16)17)6-15-8(12)4-5-13-15/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeySSJAVPBFQDDKNP-SSDOTTSWSA-N
MW289.72 g/mol
LogP1.51
Rot. Bonds4

About (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 124679414) has the molecular formula C11H16ClN3O4 and a molecular weight of 289.72 g/mol. Its IUPAC name is (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID124679414
Molecular FormulaC11H16ClN3O4
Molecular Weight289.72 g/mol
Exact Mass289.08
IUPAC Name(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cn1nccc1Cl)C(=O)O
InChIInChI=1S/C11H16ClN3O4/c1-11(2,3)19-10(18)14-7(9(16)17)6-15-8(12)4-5-13-15/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeySSJAVPBFQDDKNP-SSDOTTSWSA-N
XLogP1.51
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[1-(5-chloropyrazol-1-yl)-2-methylpropan-2-yl]carbamate
CID 178139555
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495511
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 53403784
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
tert-butyl N-[2-amino-1-(2-ethylpyrazol-3-yl)ethyl]carbamate
CID 114556265

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 124679414) is (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cn1nccc1Cl)C(=O)O.
What is the InChIKey of (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SSJAVPBFQDDKNP-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16ClN3O4/c1-11(2,3)19-10(18)14-7(9(16)17)6-15-8(12)4-5-13-15/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 289.72 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 124679414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).