(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C23H27N3O7S — CID 50991424

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H27N3O7S/c24-22(32)16(8-11-20(28)29)26-23(33)17(9-12-21(30)31)25-19(27)10-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t16-,17-/m0/s1
InChIKeyCXPHOOFGGKZGTC-IRXDYDNUSA-N
MW489.55 g/mol
LogP1.53
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 50991424) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID50991424
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H27N3O7S/c24-22(32)16(8-11-20(28)29)26-23(33)17(9-12-21(30)31)25-19(27)10-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t16-,17-/m0/s1
InChIKeyCXPHOOFGGKZGTC-IRXDYDNUSA-N
XLogP1.53
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 50991424) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is CXPHOOFGGKZGTC-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27N3O7S/c24-22(32)16(8-11-20(28)29)26-23(33)17(9-12-21(30)31)25-19(27)10-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t16-,17-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 489.55 g/mol, XLogP of 1.53, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50991424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).