(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide

C15H21N3O — CID 90653128

IUPAC(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C15H21N3O/c1-15(2,3)13(16)14(19)17-9-11-8-10-6-4-5-7-12(10)18-11/h4-8,13,18H,9,16H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyIGKAZVPAXNFTIW-CYBMUJFWSA-N
MW259.35 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide (PubChem CID 90653128) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
PubChem CID90653128
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C15H21N3O/c1-15(2,3)13(16)14(19)17-9-11-8-10-6-4-5-7-12(10)18-11/h4-8,13,18H,9,16H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyIGKAZVPAXNFTIW-CYBMUJFWSA-N
XLogP2.16
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
CID 69296115
2-hydroxy-N-(1H-indol-2-ylmethyl)-4-methylpentanamide
CID 86286685
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
1H-indol-2-ylmethylcarbamic acid
CID 68691362
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
CID 111505462
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
CID 111454969
(2S)-N-(1H-indol-2-ylmethyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 95151014
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126
N-tert-butyl-2-(1H-indol-2-yl)acetamide
CID 3274953
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide (CID 90653128) is (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide?
The InChIKey is IGKAZVPAXNFTIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)13(16)14(19)17-9-11-8-10-6-4-5-7-12(10)18-11/h4-8,13,18H,9,16H2,1-3H3,(H,17,19)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide has a molecular weight of 259.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 90653128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).