(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid

C25H37N5O9 — CID 173062652

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid (PubChem CID 173062652) has the molecular formula C25H37N5O9 and a molecular weight of 551.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid
• PubChem CID: 173062652
• Molecular Formula: C25H37N5O9
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.26
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC=O
• InChI: InChI=1S/C25H37N5O9/c1-14(2)11-19(24(38)28-18(7-8-21(34)35)23(37)27-9-10-31)30-25(39)20(29-22(36)17(26)13-32)12-15-3-5-16(33)6-4-15/h3-6,10,14,17-20,32-33H,7-9,11-13,26H2,1-2H3,(H,27,37)(H,28,38)(H,29,36)(H,30,39)(H,34,35)/t17-,18-,19-,20-/m0/s1
• InChIKey: AMZPQNXRUJEACT-MUGJNUQGSA-N
• XLogP: -2.07
• TPSA: 237.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	8
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid (CID 173062652) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid?

The InChIKey is AMZPQNXRUJEACT-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H37N5O9/c1-14(2)11-19(24(38)28-18(7-8-21(34)35)23(37)27-9-10-31)30-25(39)20(29-22(36)17(26)13-32)12-15-3-5-16(33)6-4-15/h3-6,10,14,17-20,32-33H,7-9,11-13,26H2,1-2H3,(H,27,37)(H,28,38)(H,29,36)(H,30,39)(H,34,35)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid has a molecular weight of 551.60 g/mol, XLogP of -2.07, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-(2-oxoethylamino)pentanoic acid is sourced from PubChem (CID 173062652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).