propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate

C21H26N4O5 — CID 170532353

IUPACpropan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N4O5/c1-13(2)30-19(27)18(9-8-15(26)12-24-22)25-20(28)21(3,29)10-14-11-23-17-7-5-4-6-16(14)17/h4-7,11-13,18,23,29H,8-10H2,1-3H3,(H,25,28)/t18-,21?/m0/s1
InChIKeyHWOCLUTUFCDQJK-YMXDCFFPSA-N
MW414.46 g/mol
LogP1.55
Rot. Bonds10

About propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate (PubChem CID 170532353) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
PubChem CID170532353
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N4O5/c1-13(2)30-19(27)18(9-8-15(26)12-24-22)25-20(28)21(3,29)10-14-11-23-17-7-5-4-6-16(14)17/h4-7,11-13,18,23,29H,8-10H2,1-3H3,(H,25,28)/t18-,21?/m0/s1
InChIKeyHWOCLUTUFCDQJK-YMXDCFFPSA-N
XLogP1.55
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150121799
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966
[(5S)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 149073247
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532473
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 170443975

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate (CID 170532353) is propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(C)(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate?
The InChIKey is HWOCLUTUFCDQJK-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13(2)30-19(27)18(9-8-15(26)12-24-22)25-20(28)21(3,29)10-14-11-23-17-7-5-4-6-16(14)17/h4-7,11-13,18,23,29H,8-10H2,1-3H3,(H,25,28)/t18-,21?/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate has a molecular weight of 414.46 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).