(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid

C13H21N3O4 — CID 172639251

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)n1cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C13H21N3O4/c1-8(2)16-7-9(6-14-16)10(11(17)18)15-12(19)20-13(3,4)5/h6-8,10H,1-5H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyHRLZTBHYMSNFLW-SNVBAGLBSA-N
MW283.33 g/mol
LogP2.11
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid (PubChem CID 172639251) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
PubChem CID172639251
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)n1cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C13H21N3O4/c1-8(2)16-7-9(6-14-16)10(11(17)18)15-12(19)20-13(3,4)5/h6-8,10H,1-5H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyHRLZTBHYMSNFLW-SNVBAGLBSA-N
XLogP2.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 114075692
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770728
(2S)-2-(2-methoxy-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 99737404
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
3-(4-cyclopropylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165490368
3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165495586
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid (CID 172639251) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid is CC(C)n1cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cn1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The InChIKey is HRLZTBHYMSNFLW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8(2)16-7-9(6-14-16)10(11(17)18)15-12(19)20-13(3,4)5/h6-8,10H,1-5H3,(H,15,19)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid has a molecular weight of 283.33 g/mol, XLogP of 2.11, 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]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 172639251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).