(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid

C25H30N4O15S2 — CID 10168884

About (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 10168884) has the molecular formula C25H30N4O15S2 and a molecular weight of 690.66 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10168884
• Molecular Formula: C25H30N4O15S2
• Molecular Weight: 690.66 g/mol
• Exact Mass: 690.11
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C25H30N4O15S2/c1-13(26)22(32)27-18(10-14-2-6-16(7-3-14)43-45(37,38)39)23(33)28-19(12-21(30)31)24(34)29-20(25(35)36)11-15-4-8-17(9-5-15)44-46(40,41)42/h2-9,13,18-20H,10-12,26H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H,37,38,39)(H,40,41,42)/t13-,18-,19-,20-/m0/s1
• InChIKey: UZHFCOOUQOYDEO-KJYZGMDISA-N
• XLogP: -1.80
• TPSA: 315.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.66
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 10168884) is (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is UZHFCOOUQOYDEO-KJYZGMDISA-N. The full InChI is InChI=1S/C25H30N4O15S2/c1-13(26)22(32)27-18(10-14-2-6-16(7-3-14)43-45(37,38)39)23(33)28-19(12-21(30)31)24(34)29-20(25(35)36)11-15-4-8-17(9-5-15)44-46(40,41)42/h2-9,13,18-20H,10-12,26H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H,37,38,39)(H,40,41,42)/t13-,18-,19-,20-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 690.66 g/mol, XLogP of -1.80, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-sulfooxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10168884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).