tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate

C23H30N2O6S — CID 141150302

IUPACtert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCN(c1cc(COC(=O)[C@@H](N)Cc2ccccc2)cc(C(=O)OC(C)(C)C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)31-21(26)18-11-17(12-19(14-18)25(4)32(5,28)29)15-30-22(27)20(24)13-16-9-7-6-8-10-16/h6-12,14,20H,13,15,24H2,1-5H3/t20-/m0/s1
InChIKeyRRUANDOTLGSFIE-FQEVSTJZSA-N
MW462.57 g/mol
LogP2.65
Rot. Bonds8

About tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate

tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 141150302) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID141150302
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Nametert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCN(c1cc(COC(=O)[C@@H](N)Cc2ccccc2)cc(C(=O)OC(C)(C)C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O6S/c1-23(2,3)31-21(26)18-11-17(12-19(14-18)25(4)32(5,28)29)15-30-22(27)20(24)13-16-9-7-6-8-10-16/h6-12,14,20H,13,15,24H2,1-5H3/t20-/m0/s1
InChIKeyRRUANDOTLGSFIE-FQEVSTJZSA-N
XLogP2.65
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl N-[[3-[methyl(methylsulfonyl)amino]-5-prop-1-en-2-ylphenyl]methyl]carbamate
CID 170986090
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate (CID 141150302) is tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate is CN(c1cc(COC(=O)[C@@H](N)Cc2ccccc2)cc(C(=O)OC(C)(C)C)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is RRUANDOTLGSFIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-23(2,3)31-21(26)18-11-17(12-19(14-18)25(4)32(5,28)29)15-30-22(27)20(24)13-16-9-7-6-8-10-16/h6-12,14,20H,13,15,24H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate?
tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 462.57 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 141150302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).