[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate

C18H20N2O6S — CID 88739208

IUPAC[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N)C(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-7-9-15(10-8-13)27(23,24)26-12-16(19)17(21)20-18(22)25-11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyDDKQGFVIKCCSRS-INIZCTEOSA-N
MW392.43 g/mol
LogP1.48
Rot. Bonds7

About [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate

[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate (PubChem CID 88739208) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
PubChem CID88739208
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](N)C(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-7-9-15(10-8-13)27(23,24)26-12-16(19)17(21)20-18(22)25-11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyDDKQGFVIKCCSRS-INIZCTEOSA-N
XLogP1.48
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
benzyl N-[(2S)-2-amino-3-(methoxymethoxy)propanoyl]carbamate
CID 18643839
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
benzyl N-(2,5-diaminopentanoyl)carbamate
CID 67793567
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate (CID 88739208) is [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](N)C(=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The InChIKey is DDKQGFVIKCCSRS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-7-9-15(10-8-13)27(23,24)26-12-16(19)17(21)20-18(22)25-11-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate has a molecular weight of 392.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88739208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).