(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid

C17H23NO4 — CID 22850511

IUPAC(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC/C=C/C(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)14(18-11-7-10-15(19)20)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,19,20)/b10-7+/t14-/m0/s1
InChIKeyHXOIEKBRNWHNHQ-RNVIBTMRSA-N
MW305.37 g/mol
LogP2.17
Rot. Bonds7

About (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid

(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid (PubChem CID 22850511) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
PubChem CID22850511
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC/C=C/C(=O)O
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)14(18-11-7-10-15(19)20)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,19,20)/b10-7+/t14-/m0/s1
InChIKeyHXOIEKBRNWHNHQ-RNVIBTMRSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid (CID 22850511) is (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid?
The InChIKey is HXOIEKBRNWHNHQ-RNVIBTMRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)14(18-11-7-10-15(19)20)12-13-8-5-4-6-9-13/h4-10,14,18H,11-12H2,1-3H3,(H,19,20)/b10-7+/t14-/m0/s1.
What are the key properties of (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid?
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 22850511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).