benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate

C27H31NO6 — CID 164613310

IUPACbenzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)O)cc1CC=C(C)C
InChIInChI=1S/C27H31NO6/c1-18(2)10-13-23-16-21(11-14-24(23)34-20(4)30)12-15-25(31)28-26(19(3)29)27(32)33-17-22-8-6-5-7-9-22/h5-12,14-16,19,26,29H,13,17H2,1-4H3,(H,28,31)/b15-12+/t19-,26+/m1/s1
InChIKeyHWSBPLCZGNEYHD-FUUXVATDSA-N
MW465.55 g/mol
LogP3.74
Rot. Bonds10

About benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate

benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate (PubChem CID 164613310) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate
PubChem CID164613310
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Namebenzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)O)cc1CC=C(C)C
InChIInChI=1S/C27H31NO6/c1-18(2)10-13-23-16-21(11-14-24(23)34-20(4)30)12-15-25(31)28-26(19(3)29)27(32)33-17-22-8-6-5-7-9-22/h5-12,14-16,19,26,29H,13,17H2,1-4H3,(H,28,31)/b15-12+/t19-,26+/m1/s1
InChIKeyHWSBPLCZGNEYHD-FUUXVATDSA-N
XLogP3.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
CID 163185203
benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
CID 167995538
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 175969172
(2S,3R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964479
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate (CID 164613310) is benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate is CC(=O)Oc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)O)cc1CC=C(C)C.
What is the InChIKey of benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate?
The InChIKey is HWSBPLCZGNEYHD-FUUXVATDSA-N. The full InChI is InChI=1S/C27H31NO6/c1-18(2)10-13-23-16-21(11-14-24(23)34-20(4)30)12-15-25(31)28-26(19(3)29)27(32)33-17-22-8-6-5-7-9-22/h5-12,14-16,19,26,29H,13,17H2,1-4H3,(H,28,31)/b15-12+/t19-,26+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate?
benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate has a molecular weight of 465.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 164613310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).