(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid

C12H18N2O3S — CID 97337438

IUPAC(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)c1scnc1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-9(12(16)17)14-11(15)10-8(2)13-7-18-10/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyFLBNBXPBKODATN-VIFPVBQESA-N
MW270.35 g/mol
LogP2.21
Rot. Bonds7

About (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid

(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid (PubChem CID 97337438) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
PubChem CID97337438
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)c1scnc1C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-4-5-6-9(12(16)17)14-11(15)10-8(2)13-7-18-10/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyFLBNBXPBKODATN-VIFPVBQESA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxobutanoic acid
CID 82813726
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782
N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 84557901
2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 62676725
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
2-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 82032622
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 75498491
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
N-(3-aminobutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 130948721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid (CID 97337438) is (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid is CCCCC[C@H](NC(=O)c1scnc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
The InChIKey is FLBNBXPBKODATN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-5-6-9(12(16)17)14-11(15)10-8(2)13-7-18-10/h7,9H,3-6H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid?
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 97337438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).