methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate

C19H31NO4 — CID 118194616

IUPACmethyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
SMILESCCCC(N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)OC
InChIInChI=1S/C19H31NO4/c1-6-12-17(20-15(4)16-13-10-9-11-14-16)19(23-7-2,24-8-3)18(21)22-5/h9-11,13-15,17,20H,6-8,12H2,1-5H3/t15-,17?/m0/s1
InChIKeyDNSFLSBKDDHUEN-MYJWUSKBSA-N
MW337.46 g/mol
LogP3.45
Rot. Bonds11

About methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate

methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate (PubChem CID 118194616) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
PubChem CID118194616
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namemethyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
SMILESCCCC(N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)OC
InChIInChI=1S/C19H31NO4/c1-6-12-17(20-15(4)16-13-10-9-11-14-16)19(23-7-2,24-8-3)18(21)22-5/h9-11,13-15,17,20H,6-8,12H2,1-5H3/t15-,17?/m0/s1
InChIKeyDNSFLSBKDDHUEN-MYJWUSKBSA-N
XLogP3.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
CID 141386150
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
N-pentan-2-yl-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 78948251
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986
dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
CID 11822956
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
ethyl (2R,3R)-3-[[(1R)-1-phenylethyl]amino]-2-phenylselanylbutanoate
CID 101397119
N-pentan-2-yl-2-(1-phenylethylamino)acetamide
CID 60684136
methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
CID 121447581

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The IUPAC name of methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate (CID 118194616) is methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate.
What is the SMILES notation for methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The canonical SMILES for methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate is CCCC(N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)OC.
What is the InChIKey of methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
The InChIKey is DNSFLSBKDDHUEN-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H31NO4/c1-6-12-17(20-15(4)16-13-10-9-11-14-16)19(23-7-2,24-8-3)18(21)22-5/h9-11,13-15,17,20H,6-8,12H2,1-5H3/t15-,17?/m0/s1.
What are the key properties of methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate?
methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate has a molecular weight of 337.46 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate is sourced from PubChem (CID 118194616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).