(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid

C20H22N2O4 — CID 71450339

IUPAC(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid
SMILESC=CC(=O)Nc1ccc(C[C@H](NCOCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-19(23)22-17-10-8-15(9-11-17)12-18(20(24)25)21-14-26-13-16-6-4-3-5-7-16/h2-11,18,21H,1,12-14H2,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyYTYSTYWHKYYHFG-SFHVURJKSA-N
MW354.41 g/mol
LogP2.57
Rot. Bonds10

About (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid

(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid (PubChem CID 71450339) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid
PubChem CID71450339
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid
SMILESC=CC(=O)Nc1ccc(C[C@H](NCOCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-19(23)22-17-10-8-15(9-11-17)12-18(20(24)25)21-14-26-13-16-6-4-3-5-7-16/h2-11,18,21H,1,12-14H2,(H,22,23)(H,24,25)/t18-/m0/s1
InChIKeyYTYSTYWHKYYHFG-SFHVURJKSA-N
XLogP2.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
CID 57269541
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-[3-[4-(phenoxymethyl)phenyl]prop-2-enylamino]-3-phenylpropanoic acid
CID 90959902
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid (CID 71450339) is (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid is C=CC(=O)Nc1ccc(C[C@H](NCOCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid?
The InChIKey is YTYSTYWHKYYHFG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-19(23)22-17-10-8-15(9-11-17)12-18(20(24)25)21-14-26-13-16-6-4-3-5-7-16/h2-11,18,21H,1,12-14H2,(H,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid?
(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid is sourced from PubChem (CID 71450339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).