methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate

C24H36N4O7 — CID 18051637

IUPACmethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H36N4O7/c1-14(2)28(22(32)17(12-18(25)29)27-23(33)35-24(4,5)6)20(16-10-8-15(3)9-11-16)21(31)26-13-19(30)34-7/h8-11,14,17,20H,12-13H2,1-7H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyQEGYYUHAEGHROA-UHFFFAOYSA-N
MW492.57 g/mol
LogP1.33
Rot. Bonds10

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18051637) has the molecular formula C24H36N4O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18051637
Molecular FormulaC24H36N4O7
Molecular Weight492.57 g/mol
Exact Mass492.26
IUPAC Namemethyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H36N4O7/c1-14(2)28(22(32)17(12-18(25)29)27-23(33)35-24(4,5)6)20(16-10-8-15(3)9-11-16)21(31)26-13-19(30)34-7/h8-11,14,17,20H,12-13H2,1-7H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyQEGYYUHAEGHROA-UHFFFAOYSA-N
XLogP1.33
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051626
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053152
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18054292
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]acetate
CID 18054142
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18049747
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18054367
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18034536
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18049522
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
CID 18049537
methyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18214859
methyl 2-[[2-(3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18057322
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclopropylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18050872

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18051637) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is QEGYYUHAEGHROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O7/c1-14(2)28(22(32)17(12-18(25)29)27-23(33)35-24(4,5)6)20(16-10-8-15(3)9-11-16)21(31)26-13-19(30)34-7/h8-11,14,17,20H,12-13H2,1-7H3,(H2,25,29)(H,26,31)(H,27,33).
What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 492.57 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18051637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).