5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate

C22H29N3O8S — CID 154681593

IUPAC5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)OS(C)(=O)=O)C(=O)OC(C)C
InChIInChI=1S/C22H29N3O8S/c1-13(2)32-22(29)18(9-10-20(27)33-34(4,30)31)25-21(28)19(24-14(3)26)11-15-12-23-17-8-6-5-7-16(15)17/h5-8,12-13,18-19,23H,9-11H2,1-4H3,(H,24,26)(H,25,28)/t18-,19-/m0/s1
InChIKeyYVAJDZMEGJBSCX-OALUTQOASA-N
MW495.55 g/mol
LogP0.93
Rot. Bonds11

About 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate

5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate (PubChem CID 154681593) has the molecular formula C22H29N3O8S and a molecular weight of 495.55 g/mol. Its IUPAC name is 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate
PubChem CID154681593
Molecular FormulaC22H29N3O8S
Molecular Weight495.55 g/mol
Exact Mass495.17
IUPAC Name5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)OS(C)(=O)=O)C(=O)OC(C)C
InChIInChI=1S/C22H29N3O8S/c1-13(2)32-22(29)18(9-10-20(27)33-34(4,30)31)25-21(28)19(24-14(3)26)11-15-12-23-17-8-6-5-7-16(15)17/h5-8,12-13,18-19,23H,9-11H2,1-4H3,(H,24,26)(H,25,28)/t18-,19-/m0/s1
InChIKeyYVAJDZMEGJBSCX-OALUTQOASA-N
XLogP0.93
TPSA160.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylbutanoate
CID 167000110
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167000153
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 22216507
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-acetamido-N-[1-[[1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135333021

Frequently Asked Questions

What is the IUPAC name of 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate?
The IUPAC name of 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate (CID 154681593) is 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate?
The canonical SMILES for 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)OS(C)(=O)=O)C(=O)OC(C)C.
What is the InChIKey of 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate?
The InChIKey is YVAJDZMEGJBSCX-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O8S/c1-13(2)32-22(29)18(9-10-20(27)33-34(4,30)31)25-21(28)19(24-14(3)26)11-15-12-23-17-8-6-5-7-16(15)17/h5-8,12-13,18-19,23H,9-11H2,1-4H3,(H,24,26)(H,25,28)/t18-,19-/m0/s1.
What are the key properties of 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate?
5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate has a molecular weight of 495.55 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methylsulfonyl 1-O-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]pentanedioate is sourced from PubChem (CID 154681593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).