(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid

C21H28N2O5S — CID 67852679

IUPAC(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CSCC2CC[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O5S/c1-13(22-16(20(25)26)9-7-14-5-3-2-4-6-14)19(24)23-17(21(27)28)10-8-15-11-29-12-18(15)23/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16?,17-,18?/m0/s1
InChIKeyRMHMFHUUHHBAFR-GSCOYNGXSA-N
MW420.53 g/mol
LogP1.86
Rot. Bonds8

About (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid (PubChem CID 67852679) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
PubChem CID67852679
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CSCC2CC[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O5S/c1-13(22-16(20(25)26)9-7-14-5-3-2-4-6-14)19(24)23-17(21(27)28)10-8-15-11-29-12-18(15)23/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16?,17-,18?/m0/s1
InChIKeyRMHMFHUUHHBAFR-GSCOYNGXSA-N
XLogP1.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
CID 67852440
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine-2-carboxylic acid
CID 18654873
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2R,3aR,7aR)-6-acetyl-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 129407436
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99941000
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99941006
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70359690
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid (CID 67852679) is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1C2CSCC2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid?
The InChIKey is RMHMFHUUHHBAFR-GSCOYNGXSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-13(22-16(20(25)26)9-7-14-5-3-2-4-6-14)19(24)23-17(21(27)28)10-8-15-11-29-12-18(15)23/h2-6,13,15-18,22H,7-12H2,1H3,(H,25,26)(H,27,28)/t13-,15?,16?,17-,18?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid has a molecular weight of 420.53 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 67852679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).