tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate

C31H51N3O6 — CID 167356611

IUPACtert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate
SMILESCCCCCCCCCC(=O)N[C@@H](COC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)NCCCCCC
InChIInChI=1S/C31H51N3O6/c1-6-8-10-12-13-14-15-17-27(35)34-26(28(36)32-22-16-11-9-7-2)23-39-30(38)33-25-20-18-24(19-21-25)29(37)40-31(3,4)5/h18-21,26H,6-17,22-23H2,1-5H3,(H,32,36)(H,33,38)(H,34,35)/t26-/m0/s1
InChIKeyIETWCISXTGSZFF-SANMLTNESA-N
MW561.76 g/mol
LogP6.51
Rot. Bonds19

About tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate

tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate (PubChem CID 167356611) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate
PubChem CID167356611
Molecular FormulaC31H51N3O6
Molecular Weight561.76 g/mol
Exact Mass561.38
IUPAC Nametert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate
SMILESCCCCCCCCCC(=O)N[C@@H](COC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)NCCCCCC
InChIInChI=1S/C31H51N3O6/c1-6-8-10-12-13-14-15-17-27(35)34-26(28(36)32-22-16-11-9-7-2)23-39-30(38)33-25-20-18-24(19-21-25)29(37)40-31(3,4)5/h18-21,26H,6-17,22-23H2,1-5H3,(H,32,36)(H,33,38)(H,34,35)/t26-/m0/s1
InChIKeyIETWCISXTGSZFF-SANMLTNESA-N
XLogP6.51
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate with MolForge

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Related Compounds

methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
methyl 4-[[(2S)-3-(hexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 167356782
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
ethyl 4-(icosanoylamino)benzoate
CID 4522300
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate?
The IUPAC name of tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate (CID 167356611) is tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate is CCCCCCCCCC(=O)N[C@@H](COC(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)NCCCCCC.
What is the InChIKey of tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate?
The InChIKey is IETWCISXTGSZFF-SANMLTNESA-N. The full InChI is InChI=1S/C31H51N3O6/c1-6-8-10-12-13-14-15-17-27(35)34-26(28(36)32-22-16-11-9-7-2)23-39-30(38)33-25-20-18-24(19-21-25)29(37)40-31(3,4)5/h18-21,26H,6-17,22-23H2,1-5H3,(H,32,36)(H,33,38)(H,34,35)/t26-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate?
tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate has a molecular weight of 561.76 g/mol, XLogP of 6.51, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropoxy]carbonylamino]benzoate is sourced from PubChem (CID 167356611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).