(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid

C12H12N4O2 — CID 146315179

IUPAC(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid
SMILESCn1nc(C#N)c2cc(C[C@H](N)C(=O)O)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-11-3-2-7(5-9(14)12(17)18)4-8(11)10(6-13)15-16/h2-4,9H,5,14H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyRFQSGYPAVSRVCT-VIFPVBQESA-N
MW244.25 g/mol
LogP0.40
Rot. Bonds3

About (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid

(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid (PubChem CID 146315179) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid
PubChem CID146315179
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid
SMILESCn1nc(C#N)c2cc(C[C@H](N)C(=O)O)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-11-3-2-7(5-9(14)12(17)18)4-8(11)10(6-13)15-16/h2-4,9H,5,14H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyRFQSGYPAVSRVCT-VIFPVBQESA-N
XLogP0.40
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3-chloro-1-methylindazol-5-yl)propanoic acid
CID 117387142
6-(hydroxymethyl)-1-methylindazole-3-carbonitrile
CID 163230634
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
CID 83440746
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
CID 139968556
2-amino-3-(3-cyano-4-hydroxy-5-methylphenyl)propanoic acid
CID 117313878
CID 170973569
CID 170973569
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(4-cyano-3-pyridinyl)propanoic acid
CID 130672000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid (CID 146315179) is (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid is Cn1nc(C#N)c2cc(C[C@H](N)C(=O)O)ccc21.
What is the InChIKey of (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid?
The InChIKey is RFQSGYPAVSRVCT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N4O2/c1-16-11-3-2-7(5-9(14)12(17)18)4-8(11)10(6-13)15-16/h2-4,9H,5,14H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid?
(2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-cyano-1-methylindazol-5-yl)propanoic acid is sourced from PubChem (CID 146315179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).