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

C23H33N3O7 — CID 139036301

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

(3S)-3-[(2S)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid (PubChem CID 139036301) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S)-3-[(2S)-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)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
• PubChem CID: 139036301
• Molecular Formula: C23H33N3O7
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.23
• IUPAC Name: (3S)-3-[(2S)-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)N1CCC[C@H]1[C@H](CC(=O)O)OC(=O)[C@H](Cc1ccc(O)cc1)NC=O
• InChI: InChI=1S/C23H33N3O7/c1-3-14(2)21(24)22(31)26-10-4-5-18(26)19(12-20(29)30)33-23(32)17(25-13-27)11-15-6-8-16(28)9-7-15/h6-9,13-14,17-19,21,28H,3-5,10-12,24H2,1-2H3,(H,25,27)(H,29,30)/t14?,17-,18-,19-,21-/m0/s1
• InChIKey: YHZYLDIUZSZOOB-GLBGYKEJSA-N
• XLogP: 0.80
• TPSA: 159.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-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)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid (CID 139036301) is (3S)-3-[(2S)-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)-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)-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)N1CCC[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)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid?

The InChIKey is YHZYLDIUZSZOOB-GLBGYKEJSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-3-14(2)21(24)22(31)26-10-4-5-18(26)19(12-20(29)30)33-23(32)17(25-13-27)11-15-6-8-16(28)9-7-15/h6-9,13-14,17-19,21,28H,3-5,10-12,24H2,1-2H3,(H,25,27)(H,29,30)/t14?,17-,18-,19-,21-/m0/s1.

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

(3S)-3-[(2S)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid has a molecular weight of 463.53 g/mol, XLogP of 0.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2S)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid is sourced from PubChem (CID 139036301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).