2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid

C9H14N2O6S — CID 63645978

IUPAC2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)N1CCS(=O)CC1
InChIInChI=1S/C9H14N2O6S/c12-7(13)5-11(6-8(14)15)9(16)10-1-3-18(17)4-2-10/h1-6H2,(H,12,13)(H,14,15)
InChIKeyKSRXMFFYAKBDLJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP-1.36
Rot. Bonds4

About 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid

2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid (PubChem CID 63645978) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
PubChem CID63645978
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)N1CCS(=O)CC1
InChIInChI=1S/C9H14N2O6S/c12-7(13)5-11(6-8(14)15)9(16)10-1-3-18(17)4-2-10/h1-6H2,(H,12,13)(H,14,15)
InChIKeyKSRXMFFYAKBDLJ-UHFFFAOYSA-N
XLogP-1.36
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 116654802
2-[carboxymethyl-(4,4-dimethylpiperidine-1-carbonyl)amino]acetic acid
CID 63645830
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
2-[carboxymethyl-(4,4-diethylpiperidine-1-carbonyl)amino]acetic acid
CID 63646841
2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 63646511
2-[(2-amino-2-oxoethyl)-(morpholine-4-carbonyl)amino]acetic acid
CID 107435191
2-[(2-amino-2-oxoethyl)-(4-propan-2-ylpiperazine-1-carbonyl)amino]acetic acid
CID 107438046
2-[cyclopropylmethyl(piperidine-1-carbonyl)amino]acetic acid
CID 43655845
2-[(4-acetylpiperazine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63065252
2-[(2-amino-2-oxoethyl)-(4-tert-butylpiperazine-1-carbonyl)amino]acetic acid
CID 107438191
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
2-[ethyl-(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61190974

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid (CID 63645978) is 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)N1CCS(=O)CC1.
What is the InChIKey of 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid?
The InChIKey is KSRXMFFYAKBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6S/c12-7(13)5-11(6-8(14)15)9(16)10-1-3-18(17)4-2-10/h1-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid?
2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid has a molecular weight of 278.29 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1-oxo-1,4-thiazinane-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 63645978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).