methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C28H36N4O7 — CID 164513565

About methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 164513565) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 164513565
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1
• InChI: InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1
• InChIKey: WXYVFLSKRTUFAE-VZVHPENPSA-N
• XLogP: 1.37
• TPSA: 176.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 164513565) is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is WXYVFLSKRTUFAE-VZVHPENPSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 540.62 g/mol, XLogP of 1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-hydroxyphenoxy)butanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 164513565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).