(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid

C13H17NO4S — CID 114006422

IUPAC(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H17NO4S/c15-9(13(17)18)7-14-12(16)11-6-8-4-2-1-3-5-10(8)19-11/h6,9,15H,1-5,7H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyFBZYWTGIZSTIHE-VIFPVBQESA-N
MW283.35 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid

(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid (PubChem CID 114006422) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
PubChem CID114006422
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H17NO4S/c15-9(13(17)18)7-14-12(16)11-6-8-4-2-1-3-5-10(8)19-11/h6,9,15H,1-5,7H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyFBZYWTGIZSTIHE-VIFPVBQESA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid with MolForge

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Related Compounds

N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(2-cyclopropyl-2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 63295079
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
3-methoxy-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 103153128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid (CID 114006422) is (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid is O=C(NC[C@H](O)C(=O)O)c1cc2c(s1)CCCCC2.
What is the InChIKey of (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid?
The InChIKey is FBZYWTGIZSTIHE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO4S/c15-9(13(17)18)7-14-12(16)11-6-8-4-2-1-3-5-10(8)19-11/h6,9,15H,1-5,7H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid?
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 114006422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).