(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid

C14H16N2O3 — CID 110835848

IUPAC(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid
SMILESCc1ccc2cc(C(=O)N[C@@H](C)C(=O)O)n(C)c2c1
InChIInChI=1S/C14H16N2O3/c1-8-4-5-10-7-12(16(3)11(10)6-8)13(17)15-9(2)14(18)19/h4-7,9H,1-3H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyKPECXUNRXBZHAL-VIFPVBQESA-N
MW260.29 g/mol
LogP1.69
Rot. Bonds3

About (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid

(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid (PubChem CID 110835848) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid
PubChem CID110835848
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid
SMILESCc1ccc2cc(C(=O)N[C@@H](C)C(=O)O)n(C)c2c1
InChIInChI=1S/C14H16N2O3/c1-8-4-5-10-7-12(16(3)11(10)6-8)13(17)15-9(2)14(18)19/h4-7,9H,1-3H3,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyKPECXUNRXBZHAL-VIFPVBQESA-N
XLogP1.69
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-1,6-dimethylindole-2-carboxamide
CID 110855330
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188
(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
CID 110835775
N-(2-aminoethyl)-1,6-dimethylindole-2-carboxamide
CID 110833567
N-(1-amino-2-methylpropan-2-yl)-1,6-dimethylindole-2-carboxamide
CID 110833571
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 24700633
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
N-(furan-2-ylmethyl)-1,6-dimethylindole-2-carboxamide
CID 110850455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid (CID 110835848) is (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid is Cc1ccc2cc(C(=O)N[C@@H](C)C(=O)O)n(C)c2c1.
What is the InChIKey of (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is KPECXUNRXBZHAL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-4-5-10-7-12(16(3)11(10)6-8)13(17)15-9(2)14(18)19/h4-7,9H,1-3H3,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110835848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).