tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C24H35N3O5 — CID 18032965

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1C
InChIInChI=1S/C24H35N3O5/c1-8-10-14-25-21(29)20(18-13-11-12-16(3)17(18)4)27(9-2)22(30)19(15-28)26-23(31)32-24(5,6)7/h2,11-13,19-20,28H,8,10,14-15H2,1,3-7H3,(H,25,29)(H,26,31)
InChIKeyJUHSGXLGBUVUMW-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.57
Rot. Bonds9

About tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032965) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032965
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1C
InChIInChI=1S/C24H35N3O5/c1-8-10-14-25-21(29)20(18-13-11-12-16(3)17(18)4)27(9-2)22(30)19(15-28)26-23(31)32-24(5,6)7/h2,11-13,19-20,28H,8,10,14-15H2,1,3-7H3,(H,25,29)(H,26,31)
InChIKeyJUHSGXLGBUVUMW-UHFFFAOYSA-N
XLogP2.57
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032935
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036385
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032802
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032968
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037527
methyl 2-[[2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18032797
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055777
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032922
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032365
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18213269
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032965) is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is JUHSGXLGBUVUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-8-10-14-25-21(29)20(18-13-11-12-16(3)17(18)4)27(9-2)22(30)19(15-28)26-23(31)32-24(5,6)7/h2,11-13,19-20,28H,8,10,14-15H2,1,3-7H3,(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).