(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C25H39N5O7 — CID 175961371

About (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 175961371) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175961371
• Molecular Formula: C25H39N5O7
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C25H39N5O7/c1-13(2)9-19(29-23(35)17(26)11-15-5-7-16(31)8-6-15)25(37)30-20(10-14(3)4)24(36)28-18(22(27)34)12-21(32)33/h5-8,13-14,17-20,31H,9-12,26H2,1-4H3,(H2,27,34)(H,28,36)(H,29,35)(H,30,37)(H,32,33)/t17-,18-,19-,20-/m0/s1
• InChIKey: YNWLYCPWSQHNHM-MUGJNUQGSA-N
• XLogP: -0.23
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 175961371) is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is YNWLYCPWSQHNHM-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H39N5O7/c1-13(2)9-19(29-23(35)17(26)11-15-5-7-16(31)8-6-15)25(37)30-20(10-14(3)4)24(36)28-18(22(27)34)12-21(32)33/h5-8,13-14,17-20,31H,9-12,26H2,1-4H3,(H2,27,34)(H,28,36)(H,29,35)(H,30,37)(H,32,33)/t17-,18-,19-,20-/m0/s1.

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

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 521.62 g/mol, XLogP of -0.23, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).