(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid

C12H12N2O5S — CID 53481441

IUPAC(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
SMILESN[C@H](CC1=CC(=O)C2=N[C@@H](C(=O)O)CSC2=C1)C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1
InChIKeyNANJICKTJNNTGA-RNFRBKRXSA-N
MW296.30 g/mol
LogP-0.18
Rot. Bonds4

About (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid

(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid (PubChem CID 53481441) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
PubChem CID53481441
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
SMILESN[C@H](CC1=CC(=O)C2=N[C@@H](C(=O)O)CSC2=C1)C(=O)O
InChIInChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1
InChIKeyNANJICKTJNNTGA-RNFRBKRXSA-N
XLogP-0.18
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
CID 89338685
4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
CID 176946248
2-(2-aminoethyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 105435823
(2S)-2-amino-3-(3H-pyrrol-2-yl)propanoic acid
CID 97169977
2-amino-3-(1,2,4-triazin-6-yl)propanoic acid
CID 83827024
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
2-amino-3-[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]propanoic acid
CID 116735211
(2R)-2-amino-3-(5-pyrrolidin-1-ylfuran-2-yl)propanoic acid
CID 129366754
2-amino-3-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 163969810
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid (CID 53481441) is (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid is N[C@H](CC1=CC(=O)C2=N[C@@H](C(=O)O)CSC2=C1)C(=O)O.
What is the InChIKey of (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is NANJICKTJNNTGA-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7H,1,4,13H2,(H,16,17)(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid?
(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 53481441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).