methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

C25H35N3O6 — CID 18012652

IUPACmethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccccc1C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-10-17-13-11-12-14-18(17)20(21(30)26-15-19(29)33-9)28(24(3,4)5)22(31)16(2)27-23(32)34-25(6,7)8/h1,11-14,16,20H,15H2,2-9H3,(H,26,30)(H,27,32)
InChIKeyQQIPCXGUSOYQFA-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.54
Rot. Bonds7

About methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18012652) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
PubChem CID18012652
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
SMILESC#Cc1ccccc1C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-10-17-13-11-12-14-18(17)20(21(30)26-15-19(29)33-9)28(24(3,4)5)22(31)16(2)27-23(32)34-25(6,7)8/h1,11-14,16,20H,15H2,2-9H3,(H,26,30)(H,27,32)
InChIKeyQQIPCXGUSOYQFA-UHFFFAOYSA-N
XLogP2.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012638
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18029752
methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
CID 18014932
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
methyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18038302
tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046838
methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045712
tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058242
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (CID 18012652) is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?
The InChIKey is QQIPCXGUSOYQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-10-17-13-11-12-14-18(17)20(21(30)26-15-19(29)33-9)28(24(3,4)5)22(31)16(2)27-23(32)34-25(6,7)8/h1,11-14,16,20H,15H2,2-9H3,(H,26,30)(H,27,32).
What are the key properties of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 473.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18012652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).