ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate

C28H53NO6 — CID 154285144

IUPACditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@](N)(C(=O)OC(C)(C)C)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H53NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(30)28(29,25(33)35-27(5,6)7)23(31)24(32)34-26(2,3)4/h20-23,30-31H,8-19,29H2,1-7H3/t22-,23?,28-/m1/s1
InChIKeyAQWIZRZHHWDVPO-LYHAXUCYSA-N
MW499.73 g/mol
LogP5.35
Rot. Bonds17

About ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate

ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate (PubChem CID 154285144) has the molecular formula C28H53NO6 and a molecular weight of 499.73 g/mol. Its IUPAC name is ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate
PubChem CID154285144
Molecular FormulaC28H53NO6
Molecular Weight499.73 g/mol
Exact Mass499.39
IUPAC Nameditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@](N)(C(=O)OC(C)(C)C)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H53NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(30)28(29,25(33)35-27(5,6)7)23(31)24(32)34-26(2,3)4/h20-23,30-31H,8-19,29H2,1-7H3/t22-,23?,28-/m1/s1
InChIKeyAQWIZRZHHWDVPO-LYHAXUCYSA-N
XLogP5.35
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (E,2S)-2-[(E,1S)-1-hydroxyhex-2-enyl]-2-(trimethylsilylmethyl)dec-3-enoate
CID 101246567
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
tert-butyl dec-2-enoate
CID 71411738
(Z,2R)-1,1,1-trifluorodec-3-en-2-ol
CID 14319405
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678
tert-butyl (Z)-triacont-21-enoate
CID 132563275
undec-3-en-2-ol
CID 174515693
tert-butyl 2,2-diaminooctanoate
CID 88654355
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
CID 70857469
tert-butyl 2-butylnon-7-enoate
CID 175548594

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate?
The IUPAC name of ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate (CID 154285144) is ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate?
The canonical SMILES for ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate is CCCCCCCCCCCCCC=C[C@@H](O)[C@](N)(C(=O)OC(C)(C)C)C(O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate?
The InChIKey is AQWIZRZHHWDVPO-LYHAXUCYSA-N. The full InChI is InChI=1S/C28H53NO6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(30)28(29,25(33)35-27(5,6)7)23(31)24(32)34-26(2,3)4/h20-23,30-31H,8-19,29H2,1-7H3/t22-,23?,28-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate?
ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate has a molecular weight of 499.73 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-amino-3-hydroxy-2-[(1R)-1-hydroxyhexadec-2-enyl]butanedioate is sourced from PubChem (CID 154285144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).