2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid

C18H24N2O4 — CID 120702552

IUPAC2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)12-6-5-11-9-15(19-14(11)10-12)16(21)20-13(17(22)23)7-8-24-4/h5-6,9-10,13,19H,7-8H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNZOPKRFMPKVVNY-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.68
Rot. Bonds6

About 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid

2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120702552) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120702552
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)12-6-5-11-9-15(19-14(11)10-12)16(21)20-13(17(22)23)7-8-24-4/h5-6,9-10,13,19H,7-8H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNZOPKRFMPKVVNY-UHFFFAOYSA-N
XLogP2.68
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
6-tert-butyl-1H-indole-2-carboxylic acid
CID 5172468
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
6-tert-butyl-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
CID 36995777
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(6-bromo-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188263
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
4-methoxy-2-[(4-methyl-4-phenylpentanoyl)amino]butanoic acid
CID 120703228
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid (CID 120702552) is 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is NZOPKRFMPKVVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)12-6-5-11-9-15(19-14(11)10-12)16(21)20-13(17(22)23)7-8-24-4/h5-6,9-10,13,19H,7-8H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid?
2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-1H-indole-2-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).