5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid

C14H19NO2S — CID 116937871

IUPAC5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
SMILESNC(CCCC(=O)O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H19NO2S/c15-12(4-1-5-14(16)17)10-6-7-13-11(9-10)3-2-8-18-13/h6-7,9,12H,1-5,8,15H2,(H,16,17)
InChIKeyLYGMXFCNJCWRBE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.98
Rot. Bonds5

About 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid

5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid (PubChem CID 116937871) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
PubChem CID116937871
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
SMILESNC(CCCC(=O)O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H19NO2S/c15-12(4-1-5-14(16)17)10-6-7-13-11(9-10)3-2-8-18-13/h6-7,9,12H,1-5,8,15H2,(H,16,17)
InChIKeyLYGMXFCNJCWRBE-UHFFFAOYSA-N
XLogP2.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-amino-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoic acid
CID 28931166
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
[1-[amino(3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropyl]methanol
CID 116943281
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
5-amino-5-(1-methyl-2-oxo-3H-indol-5-yl)pentanoic acid
CID 43119634
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
(5R)-5-amino-5-(4-iodophenyl)pentanoic acid
CID 28931172
4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
CID 117381950

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid?
The IUPAC name of 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid (CID 116937871) is 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid.
What is the SMILES notation for 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid?
The canonical SMILES for 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid is NC(CCCC(=O)O)c1ccc2c(c1)CCCS2.
What is the InChIKey of 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid?
The InChIKey is LYGMXFCNJCWRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c15-12(4-1-5-14(16)17)10-6-7-13-11(9-10)3-2-8-18-13/h6-7,9,12H,1-5,8,15H2,(H,16,17).
What are the key properties of 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid?
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid is sourced from PubChem (CID 116937871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).