tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate

C20H27N3O4 — CID 174986695

IUPACtert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate
SMILESC#Cc1cccc(NC(=O)NCCCCC(NC=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-5-15-9-8-10-16(13-15)23-19(26)21-12-7-6-11-17(22-14-24)18(25)27-20(2,3)4/h1,8-10,13-14,17H,6-7,11-12H2,2-4H3,(H,22,24)(H2,21,23,26)
InChIKeyBAAPXMSJRPVPIG-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.42
Rot. Bonds9

About tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate

tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate (PubChem CID 174986695) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate
PubChem CID174986695
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate
SMILESC#Cc1cccc(NC(=O)NCCCCC(NC=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-5-15-9-8-10-16(13-15)23-19(26)21-12-7-6-11-17(22-14-24)18(25)27-20(2,3)4/h1,8-10,13-14,17H,6-7,11-12H2,2-4H3,(H,22,24)(H2,21,23,26)
InChIKeyBAAPXMSJRPVPIG-UHFFFAOYSA-N
XLogP2.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 175482220
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156
ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 44520089
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate?
The IUPAC name of tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate (CID 174986695) is tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate.
What is the SMILES notation for tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate?
The canonical SMILES for tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate is C#Cc1cccc(NC(=O)NCCCCC(NC=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate?
The InChIKey is BAAPXMSJRPVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-15-9-8-10-16(13-15)23-19(26)21-12-7-6-11-17(22-14-24)18(25)27-20(2,3)4/h1,8-10,13-14,17H,6-7,11-12H2,2-4H3,(H,22,24)(H2,21,23,26).
What are the key properties of tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate?
tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate has a molecular weight of 373.45 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-ethynylphenyl)carbamoylamino]-2-formamidohexanoate is sourced from PubChem (CID 174986695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).