ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate

C20H31NO6 — CID 101384316

IUPACethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
SMILESCCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C20H31NO6/c1-5-26-18(23)17(21-19(24)27-20(2,3)4)16(22)12-9-13-25-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,22H,5,9,12-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyLUHWSRUIUQSQFA-IAGOWNOFSA-N
MW381.47 g/mol
LogP2.80
Rot. Bonds10

About ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate

ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate (PubChem CID 101384316) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
PubChem CID101384316
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
SMILESCCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C20H31NO6/c1-5-26-18(23)17(21-19(24)27-20(2,3)4)16(22)12-9-13-25-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,22H,5,9,12-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyLUHWSRUIUQSQFA-IAGOWNOFSA-N
XLogP2.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate with MolForge

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Related Compounds

tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
CID 10765973
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 138963679
ethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100985516

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate (CID 101384316) is ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate is CCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCCOCc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate?
The InChIKey is LUHWSRUIUQSQFA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H31NO6/c1-5-26-18(23)17(21-19(24)27-20(2,3)4)16(22)12-9-13-25-14-15-10-7-6-8-11-15/h6-8,10-11,16-17,22H,5,9,12-14H2,1-4H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate?
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate has a molecular weight of 381.47 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 101384316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).