(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C33H45N8O14P — CID 166634296

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 166634296) has the molecular formula C33H45N8O14P and a molecular weight of 808.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• PubChem CID: 166634296
• Molecular Formula: C33H45N8O14P
• Molecular Weight: 808.74 g/mol
• Exact Mass: 808.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
• InChI: InChI=1S/C33H45N8O14P/c1-16(2)28(32(49)40-24(33(50)51)12-18-5-9-20(10-6-18)55-56(52,53)54)41-31(48)23(14-26(36)44)39-30(47)22(11-17-3-7-19(42)8-4-17)38-27(45)15-37-29(46)21(34)13-25(35)43/h3-10,16,21-24,28,42H,11-15,34H2,1-2H3,(H2,35,43)(H2,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)(H,50,51)(H2,52,53,54)/t21-,22-,23-,24-,28-/m0/s1
• InChIKey: PPQPMOHHJFVTII-OPHJYBJGSA-N
• XLogP: -3.48
• TPSA: 381.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.74
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 166634296) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

The InChIKey is PPQPMOHHJFVTII-OPHJYBJGSA-N. The full InChI is InChI=1S/C33H45N8O14P/c1-16(2)28(32(49)40-24(33(50)51)12-18-5-9-20(10-6-18)55-56(52,53)54)41-31(48)23(14-26(36)44)39-30(47)22(11-17-3-7-19(42)8-4-17)38-27(45)15-37-29(46)21(34)13-25(35)43/h3-10,16,21-24,28,42H,11-15,34H2,1-2H3,(H2,35,43)(H2,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)(H,50,51)(H2,52,53,54)/t21-,22-,23-,24-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 808.74 g/mol, XLogP of -3.48, 22 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 166634296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).