(3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C26H39N5O9 — CID 91936905

About (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 91936905) has the molecular formula C26H39N5O9 and a molecular weight of 565.62 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 91936905
• Molecular Formula: C26H39N5O9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.27
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C26H39N5O9/c1-14(2)22(25(38)30-20(26(39)40)12-16-7-9-17(33)10-8-16)31-24(37)19(13-21(34)35)29-23(36)18(28-15(3)32)6-4-5-11-27/h7-10,14,18-20,22,33H,4-6,11-13,27H2,1-3H3,(H,28,32)(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)/t18-,19-,20-,22-/m0/s1
• InChIKey: ITIMHIATVYROGF-XWUOBKMESA-N
• XLogP: -0.76
• TPSA: 237.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
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-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 91936905) is (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ITIMHIATVYROGF-XWUOBKMESA-N. The full InChI is InChI=1S/C26H39N5O9/c1-14(2)22(25(38)30-20(26(39)40)12-16-7-9-17(33)10-8-16)31-24(37)19(13-21(34)35)29-23(36)18(28-15(3)32)6-4-5-11-27/h7-10,14,18-20,22,33H,4-6,11-13,27H2,1-3H3,(H,28,32)(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)/t18-,19-,20-,22-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 565.62 g/mol, XLogP of -0.76, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91936905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).