methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate

C14H17N3O3 — CID 64982654

IUPACmethyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)C
InChIInChI=1S/C14H17N3O3/c1-8(2)11(14(19)20-3)15-13(18)12-9-6-4-5-7-10(9)16-17-12/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyMGMCMSGDELHUGP-NSHDSACASA-N
MW275.31 g/mol
LogP1.49
Rot. Bonds4

About methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate

methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate (PubChem CID 64982654) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate
PubChem CID64982654
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)C
InChIInChI=1S/C14H17N3O3/c1-8(2)11(14(19)20-3)15-13(18)12-9-6-4-5-7-10(9)16-17-12/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyMGMCMSGDELHUGP-NSHDSACASA-N
XLogP1.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate (CID 64982654) is methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1n[nH]c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate?
The InChIKey is MGMCMSGDELHUGP-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)11(14(19)20-3)15-13(18)12-9-6-4-5-7-10(9)16-17-12/h4-8,11H,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate?
methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate has a molecular weight of 275.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1H-indazole-3-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 64982654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).