(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C28H38N4O7 — CID 11987880

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 11987880) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 11987880
• Molecular Formula: C28H38N4O7
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](C)N
• InChI: InChI=1S/C28H38N4O7/c1-16(2)13-24(32(4)27(37)17(3)29)26(36)30-22(14-18-5-9-20(33)10-6-18)25(35)31-23(28(38)39)15-19-7-11-21(34)12-8-19/h5-12,16-17,22-24,33-34H,13-15,29H2,1-4H3,(H,30,36)(H,31,35)(H,38,39)/t17-,22-,23-,24-/m0/s1
• InChIKey: IQSZWFJPRBOXGM-NSXWQBIQSA-N
• XLogP: 1.16
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 11987880) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](C)N.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is IQSZWFJPRBOXGM-NSXWQBIQSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-16(2)13-24(32(4)27(37)17(3)29)26(36)30-22(14-18-5-9-20(33)10-6-18)25(35)31-23(28(38)39)15-19-7-11-21(34)12-8-19/h5-12,16-17,22-24,33-34H,13-15,29H2,1-4H3,(H,30,36)(H,31,35)(H,38,39)/t17-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 542.63 g/mol, XLogP of 1.16, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 11987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).