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

C22H26N4O7S — CID 71075800

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O7S/c23-20(32)15(7-10-18(28)29)26-21(33)16(8-11-19(30)31)25-17(27)9-6-14-12-34-22(24-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyXNQPIVCSZRQAQO-HOTGVXAUSA-N
MW490.54 g/mol
LogP0.93
Rot. Bonds14

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

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 71075800) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID71075800
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H26N4O7S/c23-20(32)15(7-10-18(28)29)26-21(33)16(8-11-19(30)31)25-17(27)9-6-14-12-34-22(24-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKeyXNQPIVCSZRQAQO-HOTGVXAUSA-N
XLogP0.93
TPSA188.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 71075800) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1csc(-c2ccccc2)n1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XNQPIVCSZRQAQO-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O7S/c23-20(32)15(7-10-18(28)29)26-21(33)16(8-11-19(30)31)25-17(27)9-6-14-12-34-22(24-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,25,27)(H,26,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 490.54 g/mol, XLogP of 0.93, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(2-phenyl-1,3-thiazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71075800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).