(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C25H38N4O9S — CID 11114485

About (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11114485) has the molecular formula C25H38N4O9S and a molecular weight of 570.67 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11114485
• Molecular Formula: C25H38N4O9S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.24
• IUPAC Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)O)c1ccccc1
• InChI: InChI=1S/C25H38N4O9S/c1-3-7-16(27-23(36)15(26)10-11-39-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-8-5-4-6-9-14/h3-6,8-9,15-18,20-22,30,33-35H,1,7,10-13,26H2,2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1
• InChIKey: HDUNRWRHWZGCOJ-UQJCPLMDSA-N
• XLogP: -1.98
• TPSA: 231.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 11114485) is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is C=CC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)O)c1ccccc1.

What is the InChIKey of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HDUNRWRHWZGCOJ-UQJCPLMDSA-N. The full InChI is InChI=1S/C25H38N4O9S/c1-3-7-16(27-23(36)15(26)10-11-39-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-8-5-4-6-9-14/h3-6,8-9,15-18,20-22,30,33-35H,1,7,10-13,26H2,2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1.

What are the key properties of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 570.67 g/mol, XLogP of -1.98, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11114485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).