2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid

C19H25NO6 — CID 14354258

IUPAC2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO6/c1-5-9-14(16(21)22)15(17(23)26-19(2,3)4)20-18(24)25-12-13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1
InChIKeySXDKIZPHXVFDPJ-LOACHALJSA-N
MW363.41 g/mol
LogP2.90
Rot. Bonds8

About 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid

2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid (PubChem CID 14354258) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
PubChem CID14354258
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO6/c1-5-9-14(16(21)22)15(17(23)26-19(2,3)4)20-18(24)25-12-13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1
InChIKeySXDKIZPHXVFDPJ-LOACHALJSA-N
XLogP2.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 155589062
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid?
The IUPAC name of 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid (CID 14354258) is 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid?
The canonical SMILES for 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid is C=CCC(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid?
The InChIKey is SXDKIZPHXVFDPJ-LOACHALJSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-9-14(16(21)22)15(17(23)26-19(2,3)4)20-18(24)25-12-13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3,(H,20,24)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid?
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid has a molecular weight of 363.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid is sourced from PubChem (CID 14354258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).