methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate

C16H20N2O3 — CID 51681664

IUPACmethyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(C)c2ccccc12)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-9-18(3)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyJLDUWMPWUYZVJS-AWEZNQCLSA-N
MW288.35 g/mol
LogP2.11
Rot. Bonds4

About methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate (PubChem CID 51681664) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
PubChem CID51681664
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(C)c2ccccc12)C(C)C
InChIInChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-9-18(3)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyJLDUWMPWUYZVJS-AWEZNQCLSA-N
XLogP2.11
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(1-methylindole-3-carbonyl)amino]propanoate
CID 47337364
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
CID 131668062
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
N-[(1S)-1-(2-bromophenyl)ethyl]-1-methylindole-3-carboxamide
CID 9152128
N-[(2R)-1-hydroxybutan-2-yl]-1-methylindole-3-carboxamide
CID 93033635
3-hydroxy-2-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 43171666
1-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]indole-3-carboxamide
CID 9227848
N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methylindole-3-carboxamide
CID 91787907
N-(3-amino-2-methylpropyl)-1-methylindole-3-carboxamide
CID 115271613
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate (CID 51681664) is methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1cn(C)c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate?
The InChIKey is JLDUWMPWUYZVJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-9-18(3)13-8-6-5-7-11(12)13/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate has a molecular weight of 288.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 51681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).