2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid

C15H22N4O4S — CID 22844217

IUPAC2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)O.NC(CCc1ccsc1)C(=O)O
InChIInChI=1S/C8H11NO2S.C7H11N3O2/c9-7(8(10)11)2-1-6-3-4-12-5-6;1-8-6(7(11)12)2-5-3-9-4-10-5/h3-5,7H,1-2,9H2,(H,10,11);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t;6-/m.0/s1
InChIKeyXMSUMHCREWFCPQ-ZCMDIHMWSA-N
MW354.43 g/mol
LogP0.72
Rot. Bonds8

About 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid

2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid (PubChem CID 22844217) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
PubChem CID22844217
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)O.NC(CCc1ccsc1)C(=O)O
InChIInChI=1S/C8H11NO2S.C7H11N3O2/c9-7(8(10)11)2-1-6-3-4-12-5-6;1-8-6(7(11)12)2-5-3-9-4-10-5/h3-5,7H,1-2,9H2,(H,10,11);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t;6-/m.0/s1
InChIKeyXMSUMHCREWFCPQ-ZCMDIHMWSA-N
XLogP0.72
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The IUPAC name of 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid (CID 22844217) is 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1cnc[nH]1)C(=O)O.NC(CCc1ccsc1)C(=O)O.
What is the InChIKey of 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
The InChIKey is XMSUMHCREWFCPQ-ZCMDIHMWSA-N. The full InChI is InChI=1S/C8H11NO2S.C7H11N3O2/c9-7(8(10)11)2-1-6-3-4-12-5-6;1-8-6(7(11)12)2-5-3-9-4-10-5/h3-5,7H,1-2,9H2,(H,10,11);3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t;6-/m.0/s1.
What are the key properties of 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid?
2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.72, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-thiophen-3-ylbutanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 22844217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).