3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C23H30N6O9 — CID 19951381

About 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19951381) has the molecular formula C23H30N6O9 and a molecular weight of 534.53 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 19951381
• Molecular Formula: C23H30N6O9
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H30N6O9/c1-11(30)19(23(37)38)29-22(36)16(7-13-9-25-10-26-13)28-21(35)17(8-18(32)33)27-20(34)15(24)6-12-2-4-14(31)5-3-12/h2-5,9-11,15-17,19,30-31H,6-8,24H2,1H3,(H,25,26)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)
• InChIKey: SHVBUYBFNDGNNO-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 257.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 19951381) is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is SHVBUYBFNDGNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O9/c1-11(30)19(23(37)38)29-22(36)16(7-13-9-25-10-26-13)28-21(35)17(8-18(32)33)27-20(34)15(24)6-12-2-4-14(31)5-3-12/h2-5,9-11,15-17,19,30-31H,6-8,24H2,1H3,(H,25,26)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38).

What are the key properties of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 534.53 g/mol, XLogP of -2.38, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).