methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate

C19H29NO4 — CID 134179064

IUPACmethyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCOc1ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-13-24-16-11-9-15(10-12-16)18(21)20-17(14(2)3)19(22)23-4/h9-12,14,17H,5-8,13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyOQZJZEUNWUIIHZ-KRWDZBQOSA-N
MW335.44 g/mol
LogP3.57
Rot. Bonds10

About methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 134179064) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
PubChem CID134179064
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCOc1ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C19H29NO4/c1-5-6-7-8-13-24-16-11-9-15(10-12-16)18(21)20-17(14(2)3)19(22)23-4/h9-12,14,17H,5-8,13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyOQZJZEUNWUIIHZ-KRWDZBQOSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.57
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 (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate
CID 102153502
4-pentoxybenzohydrazide
CID 2727702
4-heptoxy-N-methylbenzamide
CID 3291691
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
4-butoxy-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750873
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
2-methoxyethyl 4-decoxybenzoate
CID 54021370

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate (CID 134179064) is methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate is CCCCCCOc1ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is OQZJZEUNWUIIHZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-6-7-8-13-24-16-11-9-15(10-12-16)18(21)20-17(14(2)3)19(22)23-4/h9-12,14,17H,5-8,13H2,1-4H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 335.44 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 134179064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).