2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid

C18H25N5O7 — CID 19950813

About 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid (PubChem CID 19950813) has the molecular formula C18H25N5O7 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 19950813
• Molecular Formula: C18H25N5O7
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H25N5O7/c1-9(16(28)21-8-15(26)27)22-18(30)13(7-14(20)25)23-17(29)12(19)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,24H,6-8,19H2,1H3,(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)
• InChIKey: SXMYTDSJKXKOIG-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid (CID 19950813) is 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?

The InChIKey is SXMYTDSJKXKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O7/c1-9(16(28)21-8-15(26)27)22-18(30)13(7-14(20)25)23-17(29)12(19)6-10-2-4-11(24)5-3-10/h2-5,9,12-13,24H,6-8,19H2,1H3,(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27).

What are the key properties of 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 423.43 g/mol, XLogP of -2.67, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 19950813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).