(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C34H50N4O9S — CID 162815731

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 162815731) has the molecular formula C34H50N4O9S and a molecular weight of 690.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 162815731
• Molecular Formula: C34H50N4O9S
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48+/m0/s1
• InChIKey: LCOSSHYAIKTVFM-VRWUATKRSA-N
• XLogP: 1.58
• TPSA: 219.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 162815731) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LCOSSHYAIKTVFM-VRWUATKRSA-N. The full InChI is InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 690.86 g/mol, XLogP of 1.58, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-[(R)-methylsulfinyl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 162815731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).