2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C24H33N7O8S — CID 169244076

About 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 169244076) has the molecular formula C24H33N7O8S and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 169244076
• Molecular Formula: C24H33N7O8S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: C[C@H](NC(=O)C(CO)NC(=O)[C@@H](N)CSCc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H33N7O8S/c1-12(21(36)30-17(6-19(26)33)23(38)28-8-20(34)35)29-24(39)18(9-32)31-22(37)15(25)11-40-10-13-7-27-16-5-3-2-4-14(13)16/h2-5,7,12,15,17-18,27,32H,6,8-11,25H2,1H3,(H2,26,33)(H,28,38)(H,29,39)(H,30,36)(H,31,37)(H,34,35)/t12-,15-,17-,18?/m0/s1
• InChIKey: RHUIQRBPBRKTEJ-MADBLYJRSA-N
• XLogP: -2.73
• TPSA: 258.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 169244076) is 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is C[C@H](NC(=O)C(CO)NC(=O)[C@@H](N)CSCc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is RHUIQRBPBRKTEJ-MADBLYJRSA-N. The full InChI is InChI=1S/C24H33N7O8S/c1-12(21(36)30-17(6-19(26)33)23(38)28-8-20(34)35)29-24(39)18(9-32)31-22(37)15(25)11-40-10-13-7-27-16-5-3-2-4-14(13)16/h2-5,7,12,15,17-18,27,32H,6,8-11,25H2,1H3,(H2,26,33)(H,28,38)(H,29,39)(H,30,36)(H,31,37)(H,34,35)/t12-,15-,17-,18?/m0/s1.

What are the key properties of 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 579.64 g/mol, XLogP of -2.73, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(1H-indol-3-ylmethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 169244076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).