methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate

C16H24N2O5 — CID 103711004

IUPACmethyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O5/c1-10(14(19)22-6)17-11-7-8-13(21-5)12(9-11)18-15(20)23-16(2,3)4/h7-10,17H,1-6H3,(H,18,20)
InChIKeyIYOBNTNZVWMUHC-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate

methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate (PubChem CID 103711004) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
PubChem CID103711004
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H24N2O5/c1-10(14(19)22-6)17-11-7-8-13(21-5)12(9-11)18-15(20)23-16(2,3)4/h7-10,17H,1-6H3,(H,18,20)
InChIKeyIYOBNTNZVWMUHC-UHFFFAOYSA-N
XLogP3.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate 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-[5-(1-aminopropan-2-ylamino)-2-methoxyphenyl]carbamate
CID 107239656
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate
CID 107239640
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-[1-(1-aminoethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117491724
tert-butyl N-[5-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55654801
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55655005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate?
The IUPAC name of methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate (CID 103711004) is methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate.
What is the SMILES notation for methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate?
The canonical SMILES for methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate is COC(=O)C(C)Nc1ccc(OC)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate?
The InChIKey is IYOBNTNZVWMUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-10(14(19)22-6)17-11-7-8-13(21-5)12(9-11)18-15(20)23-16(2,3)4/h7-10,17H,1-6H3,(H,18,20).
What are the key properties of methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate?
methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate has a molecular weight of 324.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate is sourced from PubChem (CID 103711004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).