tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate

C23H37N3O5 — CID 108921601

IUPACtert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
SMILESCc1cccc(C)c1OCCCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-17-9-6-10-18(2)21(17)30-16-7-11-19(27)24-13-8-14-25-20(28)12-15-26-22(29)31-23(3,4)5/h6,9-10H,7-8,11-16H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyRKLSXTONIYSOBL-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.00
Rot. Bonds12

About tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921601) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921601
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
SMILESCc1cccc(C)c1OCCCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5/c1-17-9-6-10-18(2)21(17)30-16-7-11-19(27)24-13-8-14-25-20(28)12-15-26-22(29)31-23(3,4)5/h6,9-10H,7-8,11-16H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyRKLSXTONIYSOBL-UHFFFAOYSA-N
XLogP3.00
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108572936
N-(2-acetamidoethyl)-4-(2,6-dimethylphenoxy)butanamide
CID 108572937
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337
tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
CID 108919090
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate (CID 108921601) is tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate is Cc1cccc(C)c1OCCCC(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is RKLSXTONIYSOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-17-9-6-10-18(2)21(17)30-16-7-11-19(27)24-13-8-14-25-20(28)12-15-26-22(29)31-23(3,4)5/h6,9-10H,7-8,11-16H2,1-5H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).