methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

C21H31N3O7 — CID 18011107

IUPACmethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-14(23-20(29)31-21(2,3)4)19(28)24(11-12-25)17(15-9-7-6-8-10-15)18(27)22-13-16(26)30-5/h6-10,14,17,25H,11-13H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyRMNFNYNAJIGANZ-UHFFFAOYSA-N
MW437.49 g/mol
LogP0.75
Rot. Bonds9

About methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (PubChem CID 18011107) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
PubChem CID18011107
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O7/c1-14(23-20(29)31-21(2,3)4)19(28)24(11-12-25)17(15-9-7-6-8-10-15)18(27)22-13-16(26)30-5/h6-10,14,17,25H,11-13H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyRMNFNYNAJIGANZ-UHFFFAOYSA-N
XLogP0.75
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011099
methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18022507
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18013102
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011098
methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18039682
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18056752
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18014587
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18056767
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011102
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (CID 18011107) is methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The InChIKey is RMNFNYNAJIGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-14(23-20(29)31-21(2,3)4)19(28)24(11-12-25)17(15-9-7-6-8-10-15)18(27)22-13-16(26)30-5/h6-10,14,17,25H,11-13H2,1-5H3,(H,22,27)(H,23,29).
What are the key properties of methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate has a molecular weight of 437.49 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).