(3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid

C25H35N3O9 — CID 139036297

About (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid

(3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid (PubChem CID 139036297) has the molecular formula C25H35N3O9 and a molecular weight of 521.57 g/mol. Its IUPAC name is (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
• PubChem CID: 139036297
• Molecular Formula: C25H35N3O9
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
• SMILES: CCC(C)[C@H](N)C(=O)N1CC[C@@H](OC(C)=O)[C@H]1[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(O)cc1)NC=O
• InChI: InChI=1S/C25H35N3O9/c1-4-14(2)22(26)24(34)28-10-9-19(36-15(3)30)23(28)20(12-21(32)33)37-25(35)18(27-13-29)11-16-5-7-17(31)8-6-16/h5-8,13-14,18-20,22-23,31H,4,9-12,26H2,1-3H3,(H,27,29)(H,32,33)/t14?,18-,19+,20-,22-,23-/m0/s1
• InChIKey: XAFPRZLPXLWCEC-MQIAFKAHSA-N
• XLogP: 0.34
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid?

The IUPAC name of (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid (CID 139036297) is (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid.

What is the SMILES notation for (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid?

The canonical SMILES for (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid is CCC(C)[C@H](N)C(=O)N1CC[C@@H](OC(C)=O)[C@H]1[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(O)cc1)NC=O.

What is the InChIKey of (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid?

The InChIKey is XAFPRZLPXLWCEC-MQIAFKAHSA-N. The full InChI is InChI=1S/C25H35N3O9/c1-4-14(2)22(26)24(34)28-10-9-19(36-15(3)30)23(28)20(12-21(32)33)37-25(35)18(27-13-29)11-16-5-7-17(31)8-6-16/h5-8,13-14,18-20,22-23,31H,4,9-12,26H2,1-3H3,(H,27,29)(H,32,33)/t14?,18-,19+,20-,22-,23-/m0/s1.

What are the key properties of (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid?

(3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid has a molecular weight of 521.57 g/mol, XLogP of 0.34, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid is sourced from PubChem (CID 139036297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).