(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid

C12H13NO6S — CID 126705065

IUPAC(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESN[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO6S/c13-9(10(14)15)6-20-12(17)19-7-18-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m0/s1
InChIKeyPSJLGKJWWGMQHA-VIFPVBQESA-N
MW299.30 g/mol
LogP1.08
Rot. Bonds6

About (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid

(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid (PubChem CID 126705065) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
PubChem CID126705065
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESN[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO6S/c13-9(10(14)15)6-20-12(17)19-7-18-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m0/s1
InChIKeyPSJLGKJWWGMQHA-VIFPVBQESA-N
XLogP1.08
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
(2R)-2-amino-3-aminooxycarbonylsulfanylpropanoic acid
CID 139997045
2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129096946
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
[(1R)-1-(2-aminoethylsulfanylcarbonyloxy)ethyl] benzoate
CID 126709602
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
1-aminopropyl benzoate;copper
CID 70588917
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid (CID 126705065) is (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid is N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid?
The InChIKey is PSJLGKJWWGMQHA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO6S/c13-9(10(14)15)6-20-12(17)19-7-18-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid?
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid has a molecular weight of 299.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid is sourced from PubChem (CID 126705065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).