methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate

C19H29NO4 — CID 67361411

IUPACmethyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
SMILESCCCCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)OC)cc1
InChIInChI=1S/C19H29NO4/c1-4-6-7-8-14-24-16-12-10-15(11-13-16)18(21)20-17(9-5-2)19(22)23-3/h10-13,17H,4-9,14H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyTVTGWOWQKCDFKT-KRWDZBQOSA-N
MW335.44 g/mol
LogP3.72
Rot. Bonds11

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

methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate (PubChem CID 67361411) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
PubChem CID67361411
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
SMILESCCCCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)OC)cc1
InChIInChI=1S/C19H29NO4/c1-4-6-7-8-14-24-16-12-10-15(11-13-16)18(21)20-17(9-5-2)19(22)23-3/h10-13,17H,4-9,14H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyTVTGWOWQKCDFKT-KRWDZBQOSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.72
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

(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064
N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopentan-2-yl]-4-pentoxybenzamide
CID 11559884
2-[4-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]ethyl-trimethylazanium
CID 10676911
6-[4-[[(2S)-1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]carbamoyl]phenoxy]hexyl-trimethylazanium
CID 100971335
4-pentoxybenzohydrazide
CID 2727702
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
4-heptoxy-N-methylbenzamide
CID 3291691
4-hexoxy-N-[(2S)-1-(hydroxyamino)-5-methylsulfanyl-1-oxopentan-2-yl]benzamide
CID 134179062
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 75413045

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate?
The IUPAC name of methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate (CID 67361411) is methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate is CCCCCCOc1ccc(C(=O)N[C@@H](CCC)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate?
The InChIKey is TVTGWOWQKCDFKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-6-7-8-14-24-16-12-10-15(11-13-16)18(21)20-17(9-5-2)19(22)23-3/h10-13,17H,4-9,14H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate?
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate has a molecular weight of 335.44 g/mol, XLogP of 3.72, 11 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]pentanoate is sourced from PubChem (CID 67361411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).