(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate

C16H19N2O4- — CID 7070170

IUPAC(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
SMILESCOc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n2C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(16(20)21)17-15(19)13-8-10-7-11(22-4)5-6-12(10)18(13)3/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/p-1/t14-/m0/s1
InChIKeyKBXOEDZMWWNJPZ-AWEZNQCLSA-M
MW303.34 g/mol
LogP0.69
Rot. Bonds5

About (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate

(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 7070170) has the molecular formula C16H19N2O4- and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
PubChem CID7070170
Molecular FormulaC16H19N2O4-
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate
SMILESCOc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n2C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(16(20)21)17-15(19)13-8-10-7-11(22-4)5-6-12(10)18(13)3/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/p-1/t14-/m0/s1
InChIKeyKBXOEDZMWWNJPZ-AWEZNQCLSA-M
XLogP0.69
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-5-methoxy-1-methylindole-2-carboxamide
CID 110833437
1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 7554262
(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
CID 7070047
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
5-methoxy-N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methylindole-2-carboxamide
CID 97122642
5-methoxy-1-methyl-N-phenylindole-2-carboxamide
CID 10707870
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 146123058
N-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-methoxy-1-methylindole-2-carboxamide
CID 42537191
5-methoxy-1-methyl-N-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]indole-2-carboxamide
CID 97130600
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 4868507
N-(3-acetamidophenyl)-5-methoxy-1-methylindole-2-carboxamide
CID 110861255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate (CID 7070170) is (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate is COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)[O-])C(C)C)n2C.
What is the InChIKey of (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is KBXOEDZMWWNJPZ-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H20N2O4/c1-9(2)14(16(20)21)17-15(19)13-8-10-7-11(22-4)5-6-12(10)18(13)3/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate?
(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 303.34 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7070170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).