3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid

C15H19NO2S — CID 65055121

IUPAC3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)C1CCSc2ccccc21
InChIInChI=1S/C15H19NO2S/c17-15(18)7-9-16(11-5-6-11)13-8-10-19-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,17,18)
InChIKeySRIZWYZUDHDBKV-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.16
Rot. Bonds5

About 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid

3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid (PubChem CID 65055121) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
PubChem CID65055121
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)C1CCSc2ccccc21
InChIInChI=1S/C15H19NO2S/c17-15(18)7-9-16(11-5-6-11)13-8-10-19-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,17,18)
InChIKeySRIZWYZUDHDBKV-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
CID 65062660
3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65058564
3-[cyclopropyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
CID 65054445
3-[cyclopropyl-(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
CID 83069274
N-cyclopropyl-N-(piperidin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106621816
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
3-[cyclopropyl-(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
CID 116532317
3-[cyclopropyl(2,3-dihydro-1H-inden-1-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 56525625
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
CID 59790427
3-[cyclopropyl-(2-methylthian-3-yl)amino]propanoic acid
CID 79952185
N-(2-cyanophenyl)-3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 56525567
1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)urea
CID 110894883

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid (CID 65055121) is 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid is O=C(O)CCN(C1CC1)C1CCSc2ccccc21.
What is the InChIKey of 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The InChIKey is SRIZWYZUDHDBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c17-15(18)7-9-16(11-5-6-11)13-8-10-19-14-4-2-1-3-12(13)14/h1-4,11,13H,5-10H2,(H,17,18).
What are the key properties of 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid has a molecular weight of 277.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid is sourced from PubChem (CID 65055121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).