(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid

C23H35N4O11P — CID 25195341

About (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25195341) has the molecular formula C23H35N4O11P and a molecular weight of 574.52 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25195341
• Molecular Formula: C23H35N4O11P
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.20
• IUPAC Name: (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@@H](C=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O
• InChI: InChI=1S/C23H35N4O11P/c1-12(2)18(11-28)27-22(33)17(10-14-4-6-15(7-5-14)38-39(35,36)37)26-21(32)16(8-9-19(30)31)25-23(34)20(24)13(3)29/h4-7,11-13,16-18,20,29H,8-10,24H2,1-3H3,(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H2,35,36,37)/t13-,16+,17+,18-,20+/m1/s1
• InChIKey: UTMKFBBOYQEMGN-NLXNBFQESA-N
• XLogP: -1.42
• TPSA: 254.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 25195341) is (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@@H](C=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UTMKFBBOYQEMGN-NLXNBFQESA-N. The full InChI is InChI=1S/C23H35N4O11P/c1-12(2)18(11-28)27-22(33)17(10-14-4-6-15(7-5-14)38-39(35,36)37)26-21(32)16(8-9-19(30)31)25-23(34)20(24)13(3)29/h4-7,11-13,16-18,20,29H,8-10,24H2,1-3H3,(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H2,35,36,37)/t13-,16+,17+,18-,20+/m1/s1.

What are the key properties of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 574.52 g/mol, XLogP of -1.42, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25195341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).