(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid

C12H19N3O4 — CID 155905064

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-15(4)7-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m1/s1
InChIKeyGAZFWAVSPPBWFO-SECBINFHSA-N
MW269.30 g/mol
LogP0.94
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid (PubChem CID 155905064) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
PubChem CID155905064
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-15(4)7-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m1/s1
InChIKeyGAZFWAVSPPBWFO-SECBINFHSA-N
XLogP0.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamate
CID 169192537
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543486
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
CID 178139552
(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543505
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid (CID 155905064) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid is Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is GAZFWAVSPPBWFO-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-15(4)7-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 155905064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).