prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate

C21H29N3O3 — CID 175106415

IUPACprop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate
SMILESC=CCOC(=O)C(CC(C)C)NC(=O)C(C)(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H29N3O3/c1-5-10-27-19(25)18(11-14(2)3)24-20(26)21(4,22)12-15-13-23-17-9-7-6-8-16(15)17/h5-9,13-14,18,23H,1,10-12,22H2,2-4H3,(H,24,26)
InChIKeyGEJJNQYQTVFULW-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.69
Rot. Bonds9

About prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate

prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate (PubChem CID 175106415) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate
PubChem CID175106415
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameprop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate
SMILESC=CCOC(=O)C(CC(C)C)NC(=O)C(C)(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H29N3O3/c1-5-10-27-19(25)18(11-14(2)3)24-20(26)21(4,22)12-15-13-23-17-9-7-6-8-16(15)17/h5-9,13-14,18,23H,1,10-12,22H2,2-4H3,(H,24,26)
InChIKeyGEJJNQYQTVFULW-UHFFFAOYSA-N
XLogP2.69
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
(2R)-2-amino-N-(furan-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 124638519
[(2R)-3-(1H-indol-3-yl)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium
CID 7006688
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
4-[[(2S)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 67671736
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
methyl 4-[[(1R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoate
CID 54529650
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
N-(2-adamantyl)-2-amino-3-(1H-indol-3-yl)-2-methylpropanamide
CID 22417241
propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
CID 52632899

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate (CID 175106415) is prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate is C=CCOC(=O)C(CC(C)C)NC(=O)C(C)(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is GEJJNQYQTVFULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-10-27-19(25)18(11-14(2)3)24-20(26)21(4,22)12-15-13-23-17-9-7-6-8-16(15)17/h5-9,13-14,18,23H,1,10-12,22H2,2-4H3,(H,24,26).
What are the key properties of prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate?
prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 371.48 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-amino-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175106415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).