acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C31H40N6O9S — CID 70619535

About acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid

acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70619535) has the molecular formula C31H40N6O9S and a molecular weight of 672.76 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70619535
• Molecular Formula: C31H40N6O9S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.26
• IUPAC Name: acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC(=O)O.CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H36N6O7S.C2H4O2/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17;1-2(3)4/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H3,(H,3,4)/t21-,23-,24-;/m0./s1
• InChIKey: MYSLAQLVKDDMCR-CQACOJDZSA-N
• XLogP: 0.12
• TPSA: 253.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 70619535) is acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CC(=O)O.CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MYSLAQLVKDDMCR-CQACOJDZSA-N. The full InChI is InChI=1S/C29H36N6O7S.C2H4O2/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17;1-2(3)4/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H3,(H,3,4)/t21-,23-,24-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid?

acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 672.76 g/mol, XLogP of 0.12, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70619535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).