(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid

C15H20N2O2 — CID 140944818

IUPAC(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
SMILESCCCC(c1c(C)[nH]c2ccccc12)[C@H](N)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-3-6-11(14(16)15(18)19)13-9(2)17-12-8-5-4-7-10(12)13/h4-5,7-8,11,14,17H,3,6,16H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeySGWQWWOJXKTXHK-IAXJKZSUSA-N
MW260.34 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid

(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid (PubChem CID 140944818) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
PubChem CID140944818
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
SMILESCCCC(c1c(C)[nH]c2ccccc12)[C@H](N)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-3-6-11(14(16)15(18)19)13-9(2)17-12-8-5-4-7-10(12)13/h4-5,7-8,11,14,17H,3,6,16H2,1-2H3,(H,18,19)/t11?,14-/m0/s1
InChIKeySGWQWWOJXKTXHK-IAXJKZSUSA-N
XLogP2.77
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
4-(2-methyl-1H-indol-3-yl)octan-2-one
CID 102114646
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001
(2R)-2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 7248245
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
CID 116938506
3-(2-methyl-1H-indol-3-yl)butan-1-amine
CID 82397034
4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
CID 116861434
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid (CID 140944818) is (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid is CCCC(c1c(C)[nH]c2ccccc12)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid?
The InChIKey is SGWQWWOJXKTXHK-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-6-11(14(16)15(18)19)13-9(2)17-12-8-5-4-7-10(12)13/h4-5,7-8,11,14,17H,3,6,16H2,1-2H3,(H,18,19)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid?
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid is sourced from PubChem (CID 140944818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).