tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate

C31H53NO4 — CID 101457063

IUPACtert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
SMILESC=C(CCCCCCCCCCCCC)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H53NO4/c1-6-7-8-9-10-11-12-13-14-15-17-20-26(2)23-29(33)28(32-30(34)36-31(3,4)5)25-35-24-27-21-18-16-19-22-27/h16,18-19,21-22,28-29,33H,2,6-15,17,20,23-25H2,1,3-5H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyRNKMSSOQOLMBBU-VMPREFPWSA-N
MW503.77 g/mol
LogP8.10
Rot. Bonds20

About tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate (PubChem CID 101457063) has the molecular formula C31H53NO4 and a molecular weight of 503.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
PubChem CID101457063
Molecular FormulaC31H53NO4
Molecular Weight503.77 g/mol
Exact Mass503.40
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
SMILESC=C(CCCCCCCCCCCCC)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H53NO4/c1-6-7-8-9-10-11-12-13-14-15-17-20-26(2)23-29(33)28(32-30(34)36-31(3,4)5)25-35-24-27-21-18-16-19-22-27/h16,18-19,21-22,28-29,33H,2,6-15,17,20,23-25H2,1,3-5H3,(H,32,34)/t28-,29-/m0/s1
InChIKeyRNKMSSOQOLMBBU-VMPREFPWSA-N
XLogP8.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
CID 102013205
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypentanoic acid
CID 102427058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate (CID 101457063) is tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate is C=C(CCCCCCCCCCCCC)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate?
The InChIKey is RNKMSSOQOLMBBU-VMPREFPWSA-N. The full InChI is InChI=1S/C31H53NO4/c1-6-7-8-9-10-11-12-13-14-15-17-20-26(2)23-29(33)28(32-30(34)36-31(3,4)5)25-35-24-27-21-18-16-19-22-27/h16,18-19,21-22,28-29,33H,2,6-15,17,20,23-25H2,1,3-5H3,(H,32,34)/t28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate has a molecular weight of 503.77 g/mol, XLogP of 8.10, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 101457063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).