(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate

C16H28N6O4 — CID 161483987

IUPAC(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
SMILESC.COC(=O)[C@H](N)Cc1cnn(C)c1.Cn1cc(C[C@@H](N)C(=O)O)cn1
InChIInChI=1S/C8H13N3O2.C7H11N3O2.CH4/c1-11-5-6(4-10-11)3-7(9)8(12)13-2;1-10-4-5(3-9-10)2-6(8)7(11)12;/h4-5,7H,3,9H2,1-2H3;3-4,6H,2,8H2,1H3,(H,11,12);1H4/t7-;6-;/m11./s1
InChIKeyWESSVADHKPJFPP-ITGIALGQSA-N
MW368.44 g/mol
LogP-0.53
Rot. Bonds6

About (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate

(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 161483987) has the molecular formula C16H28N6O4 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID161483987
Molecular FormulaC16H28N6O4
Molecular Weight368.44 g/mol
Exact Mass368.22
IUPAC Name(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
SMILESC.COC(=O)[C@H](N)Cc1cnn(C)c1.Cn1cc(C[C@@H](N)C(=O)O)cn1
InChIInChI=1S/C8H13N3O2.C7H11N3O2.CH4/c1-11-5-6(4-10-11)3-7(9)8(12)13-2;1-10-4-5(3-9-10)2-6(8)7(11)12;/h4-5,7H,3,9H2,1-2H3;3-4,6H,2,8H2,1H3,(H,11,12);1H4/t7-;6-;/m11./s1
InChIKeyWESSVADHKPJFPP-ITGIALGQSA-N
XLogP-0.53
TPSA151.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-tert-butoxycarbonylamino-3-(1-methyl-1H-pyrazol-4-yl)propionic acid
CID 64146531
2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid dihydrochloride
CID 54592985
2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 18784710
methyl (2R)-2-amino-3-[1-(difluoromethyl)pyrazol-4-yl]propanoate
CID 177906647
2-Amino-3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)methyl]propanoic acid
CID 64136502
(2R)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 28600190
(2S)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 28600192
ethyl (2S)-2-amino-3-(1-methylpyrazol-4-yl)propanoate
CID 54251606
Methyl 2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoate
CID 57486045
ethyl 2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoate
CID 62962031
2-{[(tert-butoxy)carbonyl]amino}-3-(1-ethyl-1H-pyrazol-4-yl)propanoic acid
CID 64147071
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylpyrazol-4-yl)propanoic acid
CID 66938469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate (CID 161483987) is (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate is C.COC(=O)[C@H](N)Cc1cnn(C)c1.Cn1cc(C[C@@H](N)C(=O)O)cn1.
What is the InChIKey of (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is WESSVADHKPJFPP-ITGIALGQSA-N. The full InChI is InChI=1S/C8H13N3O2.C7H11N3O2.CH4/c1-11-5-6(4-10-11)3-7(9)8(12)13-2;1-10-4-5(3-9-10)2-6(8)7(11)12;/h4-5,7H,3,9H2,1-2H3;3-4,6H,2,8H2,1H3,(H,11,12);1H4/t7-;6-;/m11./s1.
What are the key properties of (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate?
(2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 368.44 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;methane;methyl (2R)-2-amino-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 161483987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).