(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H21N3O4 — CID 79584929

IUPAC(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)10(6-11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyYEYMBSVYNXQYHR-JTQLQIEISA-N
MW283.33 g/mol
LogP1.77
Rot. Bonds4

About (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 79584929) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID79584929
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)10(6-11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyYEYMBSVYNXQYHR-JTQLQIEISA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79583983
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
3-(dimethylamino)-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79595015
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
4-amino-3-(1,5-dimethylpyrazol-4-yl)butanoic acid
CID 79595352
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 79584929) is (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1c([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YEYMBSVYNXQYHR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-9(7-14-16(8)5)10(6-11(17)18)15-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 79584929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).