tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate

C32H62N2O5 — CID 135285219

IUPACtert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C32H62N2O5/c1-31(2,3)38-29(36)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-28(35)34-27(23-21-22-26-33)30(37)39-32(4,5)6/h27H,7-26,33H2,1-6H3,(H,34,35)/t27-/m0/s1
InChIKeyPHJZTIWJKLMFGQ-MHZLTWQESA-N
MW554.86 g/mol
LogP7.53
Rot. Bonds23

About tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 135285219) has the molecular formula C32H62N2O5 and a molecular weight of 554.86 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

Compound Nametert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
PubChem CID135285219
Molecular FormulaC32H62N2O5
Molecular Weight554.86 g/mol
Exact Mass554.47
IUPAC Nametert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C32H62N2O5/c1-31(2,3)38-29(36)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-28(35)34-27(23-21-22-26-33)30(37)39-32(4,5)6/h27H,7-26,33H2,1-6H3,(H,34,35)/t27-/m0/s1
InChIKeyPHJZTIWJKLMFGQ-MHZLTWQESA-N
XLogP7.53
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997
tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 169217783
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
ditert-butyl (2S)-2-[[(2S)-12-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxododecan-2-yl]carbamoylamino]pentanedioate
CID 158728736
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324
ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate
CID 86297272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The IUPAC name of tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate (CID 135285219) is tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate.
What is the SMILES notation for tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The canonical SMILES for tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The InChIKey is PHJZTIWJKLMFGQ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H62N2O5/c1-31(2,3)38-29(36)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-28(35)34-27(23-21-22-26-33)30(37)39-32(4,5)6/h27H,7-26,33H2,1-6H3,(H,34,35)/t27-/m0/s1.
What are the key properties of tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 554.86 g/mol, XLogP of 7.53, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 135285219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).