(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C14H17N3O2S — CID 7174350

IUPAC(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESC[C@@H]1CCCc2sc3ncnc(N[C@H](C)C(=O)O)c3c21
InChIInChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t7-,8-/m1/s1
InChIKeyXLTXJBXYBVTFSV-HTQZYQBOSA-N
MW291.38 g/mol
LogP3.02
Rot. Bonds3

About (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 7174350) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID7174350
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESC[C@@H]1CCCc2sc3ncnc(N[C@H](C)C(=O)O)c3c21
InChIInChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t7-,8-/m1/s1
InChIKeyXLTXJBXYBVTFSV-HTQZYQBOSA-N
XLogP3.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174345
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 921997
4-[[(5S)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 7174340
(2S)-2-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoate
CID 7174325
1-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
N-butan-2-yl-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886089
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
[(2S)-2-ethylpiperidin-1-yl]-[(15S)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]methanone
CID 2035876

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 7174350) is (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is C[C@@H]1CCCc2sc3ncnc(N[C@H](C)C(=O)O)c3c21.
What is the InChIKey of (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is XLTXJBXYBVTFSV-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-7-4-3-5-9-10(7)11-12(17-8(2)14(18)19)15-6-16-13(11)20-9/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
(2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 291.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5R)-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 7174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).