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

C12H19N3O4 — CID 104939345

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
SMILESCn1nccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-8(7-10(16)17)9-5-6-13-15(9)4/h5-6,8H,7H2,1-4H3,(H,14,18)(H,16,17)/t8-/m1/s1
InChIKeyHXBVZCBVOTYBCT-MRVPVSSYSA-N
MW269.30 g/mol
LogP1.46
Rot. Bonds4

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

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid (PubChem CID 104939345) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
PubChem CID104939345
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
SMILESCn1nccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-8(7-10(16)17)9-5-6-13-15(9)4/h5-6,8H,7H2,1-4H3,(H,14,18)(H,16,17)/t8-/m1/s1
InChIKeyHXBVZCBVOTYBCT-MRVPVSSYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-amino-1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 114553832
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
tert-butyl N-[2-amino-1-(2-ethylpyrazol-3-yl)ethyl]carbamate
CID 114556265
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(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
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
CID 90997161
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
4-amino-4-methyl-3-(2-methylpyrazol-3-yl)pentanoic acid
CID 114554584
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid (CID 104939345) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid is Cn1nccc1[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid?
The InChIKey is HXBVZCBVOTYBCT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-8(7-10(16)17)9-5-6-13-15(9)4/h5-6,8H,7H2,1-4H3,(H,14,18)(H,16,17)/t8-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid?
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 104939345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).