6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

C32H53NO6 — CID 54104657

IUPAC6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-19-25-37-30(35)28(33-31(36)39-32(2,3)4)23-20-24-29(34)38-26-27-21-17-16-18-22-27/h16-18,21-22,28H,5-15,19-20,23-26H2,1-4H3,(H,33,36)/t28-/m0/s1
InChIKeyNCWUBESLWGAPLM-NDEPHWFRSA-N
MW547.78 g/mol
LogP8.04
Rot. Bonds21

About 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate

6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (PubChem CID 54104657) has the molecular formula C32H53NO6 and a molecular weight of 547.78 g/mol. Its IUPAC name is 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
PubChem CID54104657
Molecular FormulaC32H53NO6
Molecular Weight547.78 g/mol
Exact Mass547.39
IUPAC Name6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-19-25-37-30(35)28(33-31(36)39-32(2,3)4)23-20-24-29(34)38-26-27-21-17-16-18-22-27/h16-18,21-22,28H,5-15,19-20,23-26H2,1-4H3,(H,33,36)/t28-/m0/s1
InChIKeyNCWUBESLWGAPLM-NDEPHWFRSA-N
XLogP8.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70293400
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 54451932
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The IUPAC name of 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate (CID 54104657) is 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is CCCCCCCCCCCCCCOC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
The InChIKey is NCWUBESLWGAPLM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H53NO6/c1-5-6-7-8-9-10-11-12-13-14-15-19-25-37-30(35)28(33-31(36)39-32(2,3)4)23-20-24-29(34)38-26-27-21-17-16-18-22-27/h16-18,21-22,28H,5-15,19-20,23-26H2,1-4H3,(H,33,36)/t28-/m0/s1.
What are the key properties of 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate?
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate has a molecular weight of 547.78 g/mol, XLogP of 8.04, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate is sourced from PubChem (CID 54104657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).