3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H24IN3O5 — CID 174596553

IUPAC3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)NC=O.Nc1cccc(I)c1
InChIInChI=1S/C10H18N2O5.C6H6IN/c1-10(2,3)17-9(15)11-5-7(12-6-13)8(14)16-4;7-5-2-1-3-6(8)4-5/h6-7H,5H2,1-4H3,(H,11,15)(H,12,13);1-4H,8H2
InChIKeyLWXWBAIZFFPCRC-UHFFFAOYSA-N
MW465.29 g/mol
LogP1.67
Rot. Bonds5

About 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 174596553) has the molecular formula C16H24IN3O5 and a molecular weight of 465.29 g/mol. Its IUPAC name is 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID174596553
Molecular FormulaC16H24IN3O5
Molecular Weight465.29 g/mol
Exact Mass465.08
IUPAC Name3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)NC=O.Nc1cccc(I)c1
InChIInChI=1S/C10H18N2O5.C6H6IN/c1-10(2,3)17-9(15)11-5-7(12-6-13)8(14)16-4;7-5-2-1-3-6(8)4-5/h6-7H,5H2,1-4H3,(H,11,15)(H,12,13);1-4H,8H2
InChIKeyLWXWBAIZFFPCRC-UHFFFAOYSA-N
XLogP1.67
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
CID 174734981
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757

Frequently Asked Questions

What is the IUPAC name of 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 174596553) is 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)NC=O.Nc1cccc(I)c1.
What is the InChIKey of 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LWXWBAIZFFPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5.C6H6IN/c1-10(2,3)17-9(15)11-5-7(12-6-13)8(14)16-4;7-5-2-1-3-6(8)4-5/h6-7H,5H2,1-4H3,(H,11,15)(H,12,13);1-4H,8H2.
What are the key properties of 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 465.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoaniline;methyl 2-formamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 174596553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).