amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid

C14H21N3O5S — CID 22980950

IUPACamino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc(/N=C(\N)S(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)16-8-7-10-5-4-6-11(9-10)17-12(15)23(19,20)21/h4-6,9H,7-8H2,1-3H3,(H2,15,17)(H,16,18)(H,19,20,21)
InChIKeyOCPFRMAQRGCAKW-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.59
Rot. Bonds4

About amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid

amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid (PubChem CID 22980950) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid.

Molecular Properties

Compound Nameamino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid
PubChem CID22980950
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Nameamino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc(/N=C(\N)S(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)16-8-7-10-5-4-6-11(9-10)17-12(15)23(19,20)21/h4-6,9H,7-8H2,1-3H3,(H2,15,17)(H,16,18)(H,19,20,21)
InChIKeyOCPFRMAQRGCAKW-UHFFFAOYSA-N
XLogP1.59
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019
tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
CID 174319772
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726

Frequently Asked Questions

What is the IUPAC name of amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid?
The IUPAC name of amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid (CID 22980950) is amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid.
What is the SMILES notation for amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid?
The canonical SMILES for amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid is CC(C)(C)OC(=O)NCCc1cccc(/N=C(\N)S(=O)(=O)O)c1.
What is the InChIKey of amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid?
The InChIKey is OCPFRMAQRGCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)16-8-7-10-5-4-6-11(9-10)17-12(15)23(19,20)21/h4-6,9H,7-8H2,1-3H3,(H2,15,17)(H,16,18)(H,19,20,21).
What are the key properties of amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid?
amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid has a molecular weight of 343.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid is sourced from PubChem (CID 22980950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).