tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate

C21H41N3O6 — CID 25170540

IUPACtert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C21H41N3O6/c1-20(2,3)30-19(29)24-13-9-7-6-8-12-22-16(26)11-10-14-23-18(28)17(27)21(4,5)15-25/h17,25,27H,6-15H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t17-/m0/s1
InChIKeyIUKFYDNOIUXVGW-KRWDZBQOSA-N
MW431.57 g/mol
LogP1.46
Rot. Bonds14

About tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate

tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate (PubChem CID 25170540) has the molecular formula C21H41N3O6 and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate
PubChem CID25170540
Molecular FormulaC21H41N3O6
Molecular Weight431.57 g/mol
Exact Mass431.30
IUPAC Nametert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C21H41N3O6/c1-20(2,3)30-19(29)24-13-9-7-6-8-12-22-16(26)11-10-14-23-18(28)17(27)21(4,5)15-25/h17,25,27H,6-15H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t17-/m0/s1
InChIKeyIUKFYDNOIUXVGW-KRWDZBQOSA-N
XLogP1.46
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate with MolForge

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Related Compounds

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate (CID 25170540) is tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate?
The InChIKey is IUKFYDNOIUXVGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H41N3O6/c1-20(2,3)30-19(29)24-13-9-7-6-8-12-22-16(26)11-10-14-23-18(28)17(27)21(4,5)15-25/h17,25,27H,6-15H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate?
tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate has a molecular weight of 431.57 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]hexyl]carbamate is sourced from PubChem (CID 25170540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).