2-phenyl-3-(thian-2-ylmethylamino)propanoic acid

C15H21NO2S — CID 80600296

IUPAC2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CNCC1CCCCS1)c1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(18)14(12-6-2-1-3-7-12)11-16-10-13-8-4-5-9-19-13/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)
InChIKeyUKZJIMIWKKIGIU-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.73
Rot. Bonds6

About 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid

2-phenyl-3-(thian-2-ylmethylamino)propanoic acid (PubChem CID 80600296) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
PubChem CID80600296
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
SMILESO=C(O)C(CNCC1CCCCS1)c1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(18)14(12-6-2-1-3-7-12)11-16-10-13-8-4-5-9-19-13/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)
InChIKeyUKZJIMIWKKIGIU-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
CID 64912195
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859
3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine
CID 114011786
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
CID 64560568
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 120528850
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid (CID 80600296) is 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid is O=C(O)C(CNCC1CCCCS1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid?
The InChIKey is UKZJIMIWKKIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15(18)14(12-6-2-1-3-7-12)11-16-10-13-8-4-5-9-19-13/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18).
What are the key properties of 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid?
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid has a molecular weight of 279.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(thian-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 80600296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).