2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid

C16H20N2O6S — CID 119188345

IUPAC2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C16H20N2O6S/c1-4-18-15(20)11-6-5-10(8-13(11)25(18,23)24)14(19)17-12(16(21)22)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyVGIINBMTDAZAOQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.08
Rot. Bonds6

About 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119188345) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119188345
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCCN1C(=O)c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2S1(=O)=O
InChIInChI=1S/C16H20N2O6S/c1-4-18-15(20)11-6-5-10(8-13(11)25(18,23)24)14(19)17-12(16(21)22)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyVGIINBMTDAZAOQ-UHFFFAOYSA-N
XLogP1.08
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527140
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60531420
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
2-ethyl-N-(2-ethylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60529982
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid (CID 119188345) is 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid is CCN1C(=O)c2ccc(C(=O)NC(CC(C)C)C(=O)O)cc2S1(=O)=O.
What is the InChIKey of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is VGIINBMTDAZAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-4-18-15(20)11-6-5-10(8-13(11)25(18,23)24)14(19)17-12(16(21)22)7-9(2)3/h5-6,8-9,12H,4,7H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 368.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).