(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C25H39N3O7 — CID 101371353

About (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 101371353) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 101371353
• Molecular Formula: C25H39N3O7
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@H](C)O
• InChI: InChI=1S/C25H39N3O7/c1-5-6-10-15(2)20(35-25(34)22(26)17(4)29)14-21(30)28-19(13-18-11-8-7-9-12-18)23(31)27-16(3)24(32)33/h7-9,11-12,15-17,19-20,22,29H,5-6,10,13-14,26H2,1-4H3,(H,27,31)(H,28,30)(H,32,33)/t15-,16-,17-,19-,20-,22+/m0/s1
• InChIKey: PCBOERMRPDYMEW-YLVZUAARSA-N
• XLogP: 1.14
• TPSA: 168.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 101371353) is (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CCCC[C@H](C)[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is PCBOERMRPDYMEW-YLVZUAARSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-5-6-10-15(2)20(35-25(34)22(26)17(4)29)14-21(30)28-19(13-18-11-8-7-9-12-18)23(31)27-16(3)24(32)33/h7-9,11-12,15-17,19-20,22,29H,5-6,10,13-14,26H2,1-4H3,(H,27,31)(H,28,30)(H,32,33)/t15-,16-,17-,19-,20-,22+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 1.14, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-hydroxybutanoyl]oxy-4-methyloctanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 101371353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).