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

C20H28N2O3 — CID 155540156

IUPACmethyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
SMILESCCCCCn1c(C(=O)N[C@H](C(=O)OC)C(C)C)cc2ccccc21
InChIInChI=1S/C20H28N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-17(22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1
InChIKeyFTECAZGVBHXMMG-SFHVURJKSA-N
MW344.46 g/mol
LogP3.76
Rot. Bonds8

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

methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate (PubChem CID 155540156) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
PubChem CID155540156
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
SMILESCCCCCn1c(C(=O)N[C@H](C(=O)OC)C(C)C)cc2ccccc21
InChIInChI=1S/C20H28N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-17(22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1
InChIKeyFTECAZGVBHXMMG-SFHVURJKSA-N
XLogP3.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-ethylindole-2-carbonyl)amino]-3-methylbutanoate
CID 86845751
methyl 2-[(1-ethylindole-2-carbonyl)amino]-4-methylpentanoate
CID 60550495
4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 67564709
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
methyl 2-[(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
CID 51052868
1-ethylindole-2-carbohydrazide
CID 166595239
methyl (2R)-2-[(4-benzylfuro[3,2-b]pyrrole-5-carbonyl)amino]-3-methylbutanoate
CID 51974065
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate (CID 155540156) is methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate is CCCCCn1c(C(=O)N[C@H](C(=O)OC)C(C)C)cc2ccccc21.
What is the InChIKey of methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate?
The InChIKey is FTECAZGVBHXMMG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-6-9-12-22-16-11-8-7-10-15(16)13-17(22)19(23)21-18(14(2)3)20(24)25-4/h7-8,10-11,13-14,18H,5-6,9,12H2,1-4H3,(H,21,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate has a molecular weight of 344.46 g/mol, XLogP of 3.76, 8 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-pentylindole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 155540156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).