(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid

C13H17NO4S — CID 61153367

IUPAC(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
SMILESCC1CCc2c(C(=O)N[C@@H](CO)C(=O)O)csc2C1
InChIInChI=1S/C13H17NO4S/c1-7-2-3-8-9(6-19-11(8)4-7)12(16)14-10(5-15)13(17)18/h6-7,10,15H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyMEWWUXVRNPRFDZ-MHPPCMCBSA-N
MW283.35 g/mol
LogP1.05
Rot. Bonds4

About (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid

(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (PubChem CID 61153367) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
PubChem CID61153367
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
SMILESCC1CCc2c(C(=O)N[C@@H](CO)C(=O)O)csc2C1
InChIInChI=1S/C13H17NO4S/c1-7-2-3-8-9(6-19-11(8)4-7)12(16)14-10(5-15)13(17)18/h6-7,10,15H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyMEWWUXVRNPRFDZ-MHPPCMCBSA-N
XLogP1.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103926498
(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120694776
N-(3-hydroxy-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 65037426
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
3-methoxy-4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103153318
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid (CID 61153367) is (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is CC1CCc2c(C(=O)N[C@@H](CO)C(=O)O)csc2C1.
What is the InChIKey of (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
The InChIKey is MEWWUXVRNPRFDZ-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7-2-3-8-9(6-19-11(8)4-7)12(16)14-10(5-15)13(17)18/h6-7,10,15H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61153367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).