prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate

C20H27NO3 — CID 58206154

IUPACprop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@@H](N)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C20H27NO3/c1-4-9-24-20(23)17(13(2)3)12-18(22)19(21)16-10-14-7-5-6-8-15(14)11-16/h4-8,13,16-17,19H,1,9-12,21H2,2-3H3/t17-,19-/m0/s1
InChIKeyHHYYCLWNYPWVLA-HKUYNNGSSA-N
MW329.44 g/mol
LogP2.69
Rot. Bonds8

About prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate

prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate (PubChem CID 58206154) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate
PubChem CID58206154
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameprop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate
SMILESC=CCOC(=O)[C@@H](CC(=O)[C@@H](N)C1Cc2ccccc2C1)C(C)C
InChIInChI=1S/C20H27NO3/c1-4-9-24-20(23)17(13(2)3)12-18(22)19(21)16-10-14-7-5-6-8-15(14)11-16/h4-8,13,16-17,19H,1,9-12,21H2,2-3H3/t17-,19-/m0/s1
InChIKeyHHYYCLWNYPWVLA-HKUYNNGSSA-N
XLogP2.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120
2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid;ethane
CID 178025111
prop-2-enyl (2S,5S)-5-amino-4-oxo-2-propan-2-yl-6-quinolin-2-ylhexanoate
CID 58206147
2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
CID 131731717
prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate
CID 70219378
prop-2-enyl 2-aminopropanoate
CID 91515395
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
prop-2-enyl 2-benzamidopropanoate
CID 2910482
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
CID 59617538
trimethylsilyl (2R)-2-[(1S)-1-[dimethyl(phenyl)silyl]-2-methylpropyl]pent-4-enoate
CID 11302957

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate?
The IUPAC name of prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate (CID 58206154) is prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate.
What is the SMILES notation for prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate?
The canonical SMILES for prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate is C=CCOC(=O)[C@@H](CC(=O)[C@@H](N)C1Cc2ccccc2C1)C(C)C.
What is the InChIKey of prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate?
The InChIKey is HHYYCLWNYPWVLA-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-9-24-20(23)17(13(2)3)12-18(22)19(21)16-10-14-7-5-6-8-15(14)11-16/h4-8,13,16-17,19H,1,9-12,21H2,2-3H3/t17-,19-/m0/s1.
What are the key properties of prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate?
prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate has a molecular weight of 329.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate is sourced from PubChem (CID 58206154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).