methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate

C18H27N3O6 — CID 102074502

IUPACmethyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
SMILESCOC(=O)CNCCN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O6/c1-18(2,3)27-16(23)20-21(11-10-19-12-15(22)25-4)17(24)26-13-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3,(H,20,23)
InChIKeyBCTOEWDBSLYREM-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.83
Rot. Bonds7

About methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate

methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate (PubChem CID 102074502) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
PubChem CID102074502
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Namemethyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
SMILESCOC(=O)CNCCN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O6/c1-18(2,3)27-16(23)20-21(11-10-19-12-15(22)25-4)17(24)26-13-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3,(H,20,23)
InChIKeyBCTOEWDBSLYREM-UHFFFAOYSA-N
XLogP1.83
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]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

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
benzyl N-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-N-methylcarbamate
CID 67663770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate?
The IUPAC name of methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate (CID 102074502) is methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate?
The canonical SMILES for methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate is COC(=O)CNCCN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate?
The InChIKey is BCTOEWDBSLYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-18(2,3)27-16(23)20-21(11-10-19-12-15(22)25-4)17(24)26-13-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate?
methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate has a molecular weight of 381.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate is sourced from PubChem (CID 102074502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).