(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C18H25N3O7 — CID 14151466

About (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 14151466) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 14151466
• Molecular Formula: C18H25N3O7
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.17
• IUPAC Name: (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)[C@H](C)O
• InChI: InChI=1S/C18H25N3O7/c1-10(22)15(19)17(26)20-12(9-14(23)24)16(25)21-13(18(27)28-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,15,22H,8-9,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)/t10-,12-,13-,15+/m0/s1
• InChIKey: WDQAVWHDWCYAEV-GZCFXPHUSA-N
• XLogP: -1.45
• TPSA: 168.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 14151466) is (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](N)[C@H](C)O.

What is the InChIKey of (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WDQAVWHDWCYAEV-GZCFXPHUSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-10(22)15(19)17(26)20-12(9-14(23)24)16(25)21-13(18(27)28-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,15,22H,8-9,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)/t10-,12-,13-,15+/m0/s1.

What are the key properties of (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 395.41 g/mol, XLogP of -1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14151466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).