methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

C21H28N2O6 — CID 118263479

IUPACmethyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C21H28N2O6/c1-6-7-12-28-16-10-8-15(9-11-16)13-17(19(25)22-14-18(24)27-5)23-20(26)29-21(2,3)4/h8-11,17H,12-14H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyCYLKDZXLPKCZLT-KRWDZBQOSA-N
MW404.46 g/mol
LogP1.81
Rot. Bonds8

About methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate

methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (PubChem CID 118263479) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
PubChem CID118263479
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC)cc1
InChIInChI=1S/C21H28N2O6/c1-6-7-12-28-16-10-8-15(9-11-16)13-17(19(25)22-14-18(24)27-5)23-20(26)29-21(2,3)4/h8-11,17H,12-14H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyCYLKDZXLPKCZLT-KRWDZBQOSA-N
XLogP1.81
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
methyl 2-[[3-(4-formylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59798889
1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160938314
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
CID 160719482
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate (CID 118263479) is methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is CC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
The InChIKey is CYLKDZXLPKCZLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-6-7-12-28-16-10-8-15(9-11-16)13-17(19(25)22-14-18(24)27-5)23-20(26)29-21(2,3)4/h8-11,17H,12-14H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate?
methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate has a molecular weight of 404.46 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate is sourced from PubChem (CID 118263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).