(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C20H26N6O6 — CID 145455828

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 145455828) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 145455828
• Molecular Formula: C20H26N6O6
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.19
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C20H26N6O6/c21-14(8-12-9-23-10-24-12)18(29)25-15(5-6-17(22)28)19(30)26-16(20(31)32)7-11-1-3-13(27)4-2-11/h1-4,9-10,14-16,27H,5-8,21H2,(H2,22,28)(H,23,24)(H,25,29)(H,26,30)(H,31,32)/t14-,15-,16-/m0/s1
• InChIKey: FMRKUXFLLPKVPG-JYJNAYRXSA-N
• XLogP: -1.45
• TPSA: 213.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 145455828) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

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

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is FMRKUXFLLPKVPG-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H26N6O6/c21-14(8-12-9-23-10-24-12)18(29)25-15(5-6-17(22)28)19(30)26-16(20(31)32)7-11-1-3-13(27)4-2-11/h1-4,9-10,14-16,27H,5-8,21H2,(H2,22,28)(H,23,24)(H,25,29)(H,26,30)(H,31,32)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 446.46 g/mol, XLogP of -1.45, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 145455828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).