(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid

C21H25NO3 — CID 122124269

IUPAC(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-16(2)20(21(23)24)22-14-6-9-17-10-12-19(13-11-17)25-15-18-7-4-3-5-8-18/h3-13,16,20,22H,14-15H2,1-2H3,(H,23,24)/b9-6+/t20-/m1/s1
InChIKeyUYOYSRZHYMEEMJ-AQDCRGGLSA-N
MW339.44 g/mol
LogP3.98
Rot. Bonds9

About (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid

(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid (PubChem CID 122124269) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
PubChem CID122124269
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-16(2)20(21(23)24)22-14-6-9-17-10-12-19(13-11-17)25-15-18-7-4-3-5-8-18/h3-13,16,20,22H,14-15H2,1-2H3,(H,23,24)/b9-6+/t20-/m1/s1
InChIKeyUYOYSRZHYMEEMJ-AQDCRGGLSA-N
XLogP3.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid with MolForge

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Related Compounds

3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
CID 51051827
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid (CID 122124269) is (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid is CC(C)[C@@H](NC/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid?
The InChIKey is UYOYSRZHYMEEMJ-AQDCRGGLSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(2)20(21(23)24)22-14-6-9-17-10-12-19(13-11-17)25-15-18-7-4-3-5-8-18/h3-13,16,20,22H,14-15H2,1-2H3,(H,23,24)/b9-6+/t20-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid is sourced from PubChem (CID 122124269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).