(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C20H27N5O7 — CID 24771679

About (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 24771679) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 24771679
• Molecular Formula: C20H27N5O7
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.19
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H27N5O7/c21-13(8-11-3-5-12(26)6-4-11)18(29)23-10-17(28)24-14(9-16(22)27)19(30)25-7-1-2-15(25)20(31)32/h3-6,13-15,26H,1-2,7-10,21H2,(H2,22,27)(H,23,29)(H,24,28)(H,31,32)/t13-,14-,15-/m0/s1
• InChIKey: ZTFCWMYYEDQXKD-KKUMJFAQSA-N
• XLogP: -2.19
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 24771679) is (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZTFCWMYYEDQXKD-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H27N5O7/c21-13(8-11-3-5-12(26)6-4-11)18(29)23-10-17(28)24-14(9-16(22)27)19(30)25-7-1-2-15(25)20(31)32/h3-6,13-15,26H,1-2,7-10,21H2,(H2,22,27)(H,23,29)(H,24,28)(H,31,32)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of -2.19, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24771679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).