(4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C27H29N3O11 — CID 24857308

About (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 24857308) has the molecular formula C27H29N3O11 and a molecular weight of 571.54 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 24857308
• Molecular Formula: C27H29N3O11
• Molecular Weight: 571.54 g/mol
• Exact Mass: 571.18
• IUPAC Name: (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12
• InChI: InChI=1S/C27H29N3O11/c28-18(5-7-22(33)34)26(38)30-19(6-8-23(35)36)27(39)29-9-10-40-20-11-16(32)12-21-24(20)25(37)17(13-41-21)14-1-3-15(31)4-2-14/h1-4,11-13,18-19,31-32H,5-10,28H2,(H,29,39)(H,30,38)(H,33,34)(H,35,36)/t18-,19-/m0/s1
• InChIKey: RCCWBWBPTPETNL-OALUTQOASA-N
• XLogP: 0.91
• TPSA: 238.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 24857308) is (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RCCWBWBPTPETNL-OALUTQOASA-N. The full InChI is InChI=1S/C27H29N3O11/c28-18(5-7-22(33)34)26(38)30-19(6-8-23(35)36)27(39)29-9-10-40-20-11-16(32)12-21-24(20)25(37)17(13-41-21)14-1-3-15(31)4-2-14/h1-4,11-13,18-19,31-32H,5-10,28H2,(H,29,39)(H,30,38)(H,33,34)(H,35,36)/t18-,19-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 571.54 g/mol, XLogP of 0.91, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-4-carboxy-1-[2-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24857308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).