(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid

C14H17N3O3 — CID 61154648

IUPAC(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc2cn[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-8(2)5-12(14(19)20)16-13(18)9-3-4-10-7-15-17-11(10)6-9/h3-4,6-8,12H,5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyZAPDFWSHWQSULT-LBPRGKRZSA-N
MW275.31 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid

(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid (PubChem CID 61154648) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid
PubChem CID61154648
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc2cn[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-8(2)5-12(14(19)20)16-13(18)9-3-4-10-7-15-17-11(10)6-9/h3-4,6-8,12H,5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyZAPDFWSHWQSULT-LBPRGKRZSA-N
XLogP1.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-hydroxy-2-(1H-indazole-6-carbonylamino)propanoic acid
CID 80751119
(2R)-2-(1H-indazole-6-carbonylamino)propanoic acid
CID 51888645
N-(1-amino-4-methylpentan-2-yl)-1H-indazole-6-carboxamide
CID 63888929
N-(3-methylbutan-2-yl)-1H-indazole-6-carboxamide
CID 55023710
N-(1-phenylpropan-2-yl)-1H-indazole-6-carboxamide
CID 63010618
N-(1-hydroxy-4-methylpentan-3-yl)-1H-indazole-6-carboxamide
CID 106352905
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
N-(1-aminobutan-2-yl)-1H-indazole-6-carboxamide
CID 65193937
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1H-indazole-6-carboxamide
CID 106156100
2-hydroxy-3-(1H-indazole-6-carbonylamino)propanoic acid
CID 66166001
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid (CID 61154648) is (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc2cn[nH]c2c1)C(=O)O.
What is the InChIKey of (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid?
The InChIKey is ZAPDFWSHWQSULT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8(2)5-12(14(19)20)16-13(18)9-3-4-10-7-15-17-11(10)6-9/h3-4,6-8,12H,5H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid?
(2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indazole-6-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 61154648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).