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

C14H17N3O3S — CID 65349116

IUPAC4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C14H17N3O3S/c1-14(2,6-5-11(18)19)17-12(20)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,5-6H2,1-2H3,(H2,15,16)(H,17,20)(H,18,19)
InChIKeyWXEIJDVFGUBMFB-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.25
Rot. Bonds5

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

4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 65349116) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
PubChem CID65349116
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C14H17N3O3S/c1-14(2,6-5-11(18)19)17-12(20)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,5-6H2,1-2H3,(H2,15,16)(H,17,20)(H,18,19)
InChIKeyWXEIJDVFGUBMFB-UHFFFAOYSA-N
XLogP2.25
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776
3-[(2-amino-1,3-benzothiazole-6-carbonyl)-methylamino]propanoic acid
CID 65349258
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
2-amino-N-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096
2-amino-N-(5-amino-5-oxopentyl)-1,3-benzothiazole-6-carboxamide
CID 106236061
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
CID 60657186
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid (CID 65349116) is 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is WXEIJDVFGUBMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,6-5-11(18)19)17-12(20)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,5-6H2,1-2H3,(H2,15,16)(H,17,20)(H,18,19).
What are the key properties of 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid?
4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 65349116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).