(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid

C12H17NO3S — CID 93031784

IUPAC(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)s1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-4-5-9(12(15)16)13-11(14)10-7-6-8(2)17-10/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyVMBVUQXNFUPSJX-VIFPVBQESA-N
MW255.34 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid

(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid (PubChem CID 93031784) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
PubChem CID93031784
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)s1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-4-5-9(12(15)16)13-11(14)10-7-6-8(2)17-10/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyVMBVUQXNFUPSJX-VIFPVBQESA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
(2R)-2-[(5-ethylthiophene-2-carbonyl)amino]hexanedioic acid
CID 107831637
(2S)-2-[(3-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031782
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(5-methylsulfonylthiophene-2-carbonyl)amino]pentanoic acid
CID 122108330
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
CID 106312836
5-methyl-N-(3-oxopentan-2-yl)thiophene-2-carboxamide
CID 64997383
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid (CID 93031784) is (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(C)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid?
The InChIKey is VMBVUQXNFUPSJX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-4-5-9(12(15)16)13-11(14)10-7-6-8(2)17-10/h6-7,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 93031784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).