(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C19H26N4O8 — CID 10181616

About (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 10181616) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10181616
• Molecular Formula: C19H26N4O8
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.18
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C19H26N4O8/c1-10(21-17(28)12(20)7-11-5-3-2-4-6-11)16(27)22-13(8-15(25)26)18(29)23-14(9-24)19(30)31/h2-6,10,12-14,24H,7-9,20H2,1H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31)/t10-,12-,13-,14-/m0/s1
• InChIKey: MGRKOSBYINTJHZ-PYJNHQTQSA-N
• XLogP: -2.42
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 10181616) is (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is MGRKOSBYINTJHZ-PYJNHQTQSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-10(21-17(28)12(20)7-11-5-3-2-4-6-11)16(27)22-13(8-15(25)26)18(29)23-14(9-24)19(30)31/h2-6,10,12-14,24H,7-9,20H2,1H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)(H,30,31)/t10-,12-,13-,14-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 438.44 g/mol, XLogP of -2.42, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10181616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).