2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid

C14H20N2O6S — CID 45490396

IUPAC2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C14H20N2O6S/c17-13(15-9-10-23(19,20)21)7-4-8-16-14(18)22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyMHBGQQITHGXHJJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.70
Rot. Bonds9

About 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid

2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid (PubChem CID 45490396) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
PubChem CID45490396
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C14H20N2O6S/c17-13(15-9-10-23(19,20)21)7-4-8-16-14(18)22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyMHBGQQITHGXHJJ-UHFFFAOYSA-N
XLogP0.70
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
CID 151380826
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-(6-diazo-5-oxohexyl)carbamate
CID 85248531
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid (CID 45490396) is 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid is O=C(CCCNC(=O)OCc1ccccc1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid?
The InChIKey is MHBGQQITHGXHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c17-13(15-9-10-23(19,20)21)7-4-8-16-14(18)22-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)(H,16,18)(H,19,20,21).
What are the key properties of 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid?
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid has a molecular weight of 344.39 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid is sourced from PubChem (CID 45490396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).