ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate

C20H31NO4 — CID 14514518

IUPACethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
SMILESCCCCCCC(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H31NO4/c1-4-6-7-11-14-18(20(23)24-5-2)21-16(3)19(22)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,4-7,11,14-15H2,1-3H3/t16-,18?/m0/s1
InChIKeyLLFBZQMSGQVZQA-ATNAJCNCSA-N
MW349.47 g/mol
LogP3.61
Rot. Bonds12

About ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate

ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate (PubChem CID 14514518) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
PubChem CID14514518
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
SMILESCCCCCCC(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H31NO4/c1-4-6-7-11-14-18(20(23)24-5-2)21-16(3)19(22)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,4-7,11,14-15H2,1-3H3/t16-,18?/m0/s1
InChIKeyLLFBZQMSGQVZQA-ATNAJCNCSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
CID 157334965
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 57115635
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2,5-dimethyltetradecanoate
CID 177381525
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate?
The IUPAC name of ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate (CID 14514518) is ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate is CCCCCCC(N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate?
The InChIKey is LLFBZQMSGQVZQA-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-6-7-11-14-18(20(23)24-5-2)21-16(3)19(22)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,4-7,11,14-15H2,1-3H3/t16-,18?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate?
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate has a molecular weight of 349.47 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate is sourced from PubChem (CID 14514518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).