(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid

C21H26N4O5S — CID 84973136

IUPAC(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid
SMILESCC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1
InChIKeyRESDGLIYQGGYGR-HOTGVXAUSA-N
MW446.53 g/mol
LogP1.47
Rot. Bonds12

About (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid

(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid (PubChem CID 84973136) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid
PubChem CID84973136
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid
SMILESCC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1
InChIKeyRESDGLIYQGGYGR-HOTGVXAUSA-N
XLogP1.47
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid (CID 84973136) is (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid is CC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid?
The InChIKey is RESDGLIYQGGYGR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid has a molecular weight of 446.53 g/mol, XLogP of 1.47, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 84973136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).