2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C22H32N4O9S — CID 19941499

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 19941499) has the molecular formula C22H32N4O9S and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• PubChem CID: 19941499
• Molecular Formula: C22H32N4O9S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H32N4O9S/c1-11(27)18(23)21(33)25-15(9-12-3-5-13(28)6-4-12)20(32)24-14(7-8-36-2)19(31)26-16(22(34)35)10-17(29)30/h3-6,11,14-16,18,27-28H,7-10,23H2,1-2H3,(H,24,32)(H,25,33)(H,26,31)(H,29,30)(H,34,35)
• InChIKey: SYJXXCVCDKFCFL-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 19941499) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

The InChIKey is SYJXXCVCDKFCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O9S/c1-11(27)18(23)21(33)25-15(9-12-3-5-13(28)6-4-12)20(32)24-14(7-8-36-2)19(31)26-16(22(34)35)10-17(29)30/h3-6,11,14-16,18,27-28H,7-10,23H2,1-2H3,(H,24,32)(H,25,33)(H,26,31)(H,29,30)(H,34,35).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 528.58 g/mol, XLogP of -1.59, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19941499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).