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

C13H21N3O4 — CID 83089458

IUPAC(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-16(5)15-8)10(6-11(17)18)14-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyITEPRXMEVCWBAG-JTQLQIEISA-N
MW283.33 g/mol
LogP1.77
Rot. Bonds4

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

(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 83089458) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID83089458
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-8-9(7-16(5)15-8)10(6-11(17)18)14-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,14,19)(H,17,18)/t10-/m0/s1
InChIKeyITEPRXMEVCWBAG-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-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
tert-butyl N-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]carbamate
CID 107236845
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propylpyrazol-4-yl)propanoic acid
CID 103572263
(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
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
CID 83095088
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
CID 138111201

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 83089458) is (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ITEPRXMEVCWBAG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-9(7-16(5)15-8)10(6-11(17)18)14-12(19)20-13(2,3)4/h7,10H,6H2,1-5H3,(H,14,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3S)-3-(1,3-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-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 83089458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).