2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate

C20H30NO6- — CID 86647244

IUPAC2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCOCc1ccccc1)COCC(=O)[O-]
InChIInChI=1S/C20H31NO6/c1-20(2,3)27-19(24)21-17(14-26-15-18(22)23)11-7-8-12-25-13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1
InChIKeyFLJUOAMSEPKNNV-QGZVFWFLSA-M
MW380.46 g/mol
LogP2.03
Rot. Bonds12

About 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate

2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate (PubChem CID 86647244) has the molecular formula C20H30NO6- and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate.

Molecular Properties

Compound Name2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
PubChem CID86647244
Molecular FormulaC20H30NO6-
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
SMILESCC(C)(C)OC(=O)N[C@H](CCCCOCc1ccccc1)COCC(=O)[O-]
InChIInChI=1S/C20H31NO6/c1-20(2,3)27-19(24)21-17(14-26-15-18(22)23)11-7-8-12-25-13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1
InChIKeyFLJUOAMSEPKNNV-QGZVFWFLSA-M
XLogP2.03
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
(dicyclohexylamino) 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 87523697
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(5S)-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-phenylmethoxyhexyl]carbamate
CID 126567982
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[1-(furan-2-yl)-3-phenylmethoxypropan-2-yl]carbamate
CID 132916154
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The IUPAC name of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate (CID 86647244) is 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate.
What is the SMILES notation for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The canonical SMILES for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate is CC(C)(C)OC(=O)N[C@H](CCCCOCc1ccccc1)COCC(=O)[O-].
What is the InChIKey of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
The InChIKey is FLJUOAMSEPKNNV-QGZVFWFLSA-M. The full InChI is InChI=1S/C20H31NO6/c1-20(2,3)27-19(24)21-17(14-26-15-18(22)23)11-7-8-12-25-13-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,21,24)(H,22,23)/p-1/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate?
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate has a molecular weight of 380.46 g/mol, XLogP of 2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate is sourced from PubChem (CID 86647244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).