tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C23H36N2O5 — CID 6737401

IUPACtert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1ccc(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O5/c1-16-11-13-17(14-12-16)19(26)25-18(20(27)29-22(2,3)4)10-8-9-15-24-21(28)30-23(5,6)7/h11-14,18H,8-10,15H2,1-7H3,(H,24,28)(H,25,26)
InChIKeyCQRZZTJVUWBWDC-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.13
Rot. Bonds8

About tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 6737401) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID6737401
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCc1ccc(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36N2O5/c1-16-11-13-17(14-12-16)19(26)25-18(20(27)29-22(2,3)4)10-8-9-15-24-21(28)30-23(5,6)7/h11-14,18H,8-10,15H2,1-7H3,(H,24,28)(H,25,26)
InChIKeyCQRZZTJVUWBWDC-UHFFFAOYSA-N
XLogP4.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54241207
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
tert-butyl (2S)-6-[(4-aminobenzoyl)amino]-2-[[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]benzoyl]amino]hexanoate
CID 178156672
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxomethylamino)hexanoate;fermium
CID 170747974
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 6737401) is tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1ccc(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is CQRZZTJVUWBWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-16-11-13-17(14-12-16)19(26)25-18(20(27)29-22(2,3)4)10-8-9-15-24-21(28)30-23(5,6)7/h11-14,18H,8-10,15H2,1-7H3,(H,24,28)(H,25,26).
What are the key properties of tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 420.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 6737401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).