ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate

C19H29NO4 — CID 54314301

IUPACethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
SMILESCCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H29NO4/c1-5-7-12-24-16-10-8-15(9-11-16)18(21)20-17(13-14(3)4)19(22)23-6-2/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeySNBJIBRAMZSALR-KRWDZBQOSA-N
MW335.44 g/mol
LogP3.57
Rot. Bonds10

About ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate

ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate (PubChem CID 54314301) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
PubChem CID54314301
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
SMILESCCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H29NO4/c1-5-7-12-24-16-10-8-15(9-11-16)18(21)20-17(13-14(3)4)19(22)23-6-2/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeySNBJIBRAMZSALR-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

pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-butoxybenzamide
CID 62668016
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
ethyl 4-methyl-2-[[4-(4-oxopiperidin-1-yl)benzoyl]amino]pentanoate
CID 85189307
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate (CID 54314301) is ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate is CCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate?
The InChIKey is SNBJIBRAMZSALR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-7-12-24-16-10-8-15(9-11-16)18(21)20-17(13-14(3)4)19(22)23-6-2/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate?
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate 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 ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 54314301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).