(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid

C14H19N5O5 — CID 158555863

IUPAC(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid
SMILESCn1nccc1CC(=O)C(=O)O.Cn1nccc1C[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O2.C7H8N2O3/c1-10-5(2-3-9-10)4-6(8)7(11)12;1-9-5(2-3-8-9)4-6(10)7(11)12/h2-3,6H,4,8H2,1H3,(H,11,12);2-3H,4H2,1H3,(H,11,12)/t6-;/m0./s1
InChIKeyHQHAMROJMXXKNU-RGMNGODLSA-N
MW337.34 g/mol
LogP-1.01
Rot. Bonds6

About (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid

(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid (PubChem CID 158555863) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid
PubChem CID158555863
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid
SMILESCn1nccc1CC(=O)C(=O)O.Cn1nccc1C[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O2.C7H8N2O3/c1-10-5(2-3-9-10)4-6(8)7(11)12;1-9-5(2-3-8-9)4-6(10)7(11)12/h2-3,6H,4,8H2,1H3,(H,11,12);2-3H,4H2,1H3,(H,11,12)/t6-;/m0./s1
InChIKeyHQHAMROJMXXKNU-RGMNGODLSA-N
XLogP-1.01
TPSA153.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpyrazol-3-yl)methyl]butanoic acid
CID 83828502
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CID 84768366
2-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylpropanamide
CID 103006482
2-amino-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119291636
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
1-(2-methylpyrazol-3-yl)-3-phenylpropan-2-amine
CID 114553831
1-amino-4-(2-methylpyrazol-3-yl)-1-phenylbutan-2-one
CID 103023503
2-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 61499577
N-[1-(2-methylpyrazol-3-yl)propan-2-yl]acetamide
CID 175743887
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3,3-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]butanamide
CID 63302481
2-(2-methylpyrazol-3-yl)-N-prop-2-ynylacetamide
CID 130683204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid (CID 158555863) is (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid is Cn1nccc1CC(=O)C(=O)O.Cn1nccc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid?
The InChIKey is HQHAMROJMXXKNU-RGMNGODLSA-N. The full InChI is InChI=1S/C7H11N3O2.C7H8N2O3/c1-10-5(2-3-9-10)4-6(8)7(11)12;1-9-5(2-3-8-9)4-6(10)7(11)12/h2-3,6H,4,8H2,1H3,(H,11,12);2-3H,4H2,1H3,(H,11,12)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid?
(2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid has a molecular weight of 337.34 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-methylpyrazol-3-yl)propanoic acid;3-(2-methylpyrazol-3-yl)-2-oxopropanoic acid is sourced from PubChem (CID 158555863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).