(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid

C19H22N2O3 — CID 11823586

IUPAC(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(N(C)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-14(22)20-18(19(23)24)12-15-8-10-17(11-9-15)21(2)13-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t18-/m0/s1
InChIKeyRMDCQYXPROSOHG-SFHVURJKSA-N
MW326.40 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid (PubChem CID 11823586) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
PubChem CID11823586
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(N(C)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-14(22)20-18(19(23)24)12-15-8-10-17(11-9-15)21(2)13-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t18-/m0/s1
InChIKeyRMDCQYXPROSOHG-SFHVURJKSA-N
XLogP2.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 82305598
bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
CID 159994995
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid (CID 11823586) is (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(N(C)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
The InChIKey is RMDCQYXPROSOHG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14(22)20-18(19(23)24)12-15-8-10-17(11-9-15)21(2)13-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,20,22)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 11823586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).