(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid

C27H42N4O9 — CID 59562014

About (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 59562014) has the molecular formula C27H42N4O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid
• PubChem CID: 59562014
• Molecular Formula: C27H42N4O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.30
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid
• SMILES: CCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C27H42N4O9/c1-5-39-12-13-40-11-10-28-25(36)23(16-24(34)35)31-26(37)21(14-17(2)3)30-27(38)22(29-18(4)32)15-19-6-8-20(33)9-7-19/h6-9,17,21-23,33H,5,10-16H2,1-4H3,(H,28,36)(H,29,32)(H,30,38)(H,31,37)(H,34,35)/t21-,22+,23+/m1/s1
• InChIKey: FTOWXYPRSWKLSG-VJBWXMMDSA-N
• XLogP: 0.10
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid (CID 59562014) is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid is CCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid?

The InChIKey is FTOWXYPRSWKLSG-VJBWXMMDSA-N. The full InChI is InChI=1S/C27H42N4O9/c1-5-39-12-13-40-11-10-28-25(36)23(16-24(34)35)31-26(37)21(14-17(2)3)30-27(38)22(29-18(4)32)15-19-6-8-20(33)9-7-19/h6-9,17,21-23,33H,5,10-16H2,1-4H3,(H,28,36)(H,29,32)(H,30,38)(H,31,37)(H,34,35)/t21-,22+,23+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 566.65 g/mol, XLogP of 0.10, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59562014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).