3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid

C13H18N2O4 — CID 163638856

IUPAC3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid
SMILESCOc1ccc(CN(CC(N)C(=O)O)C(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(16)15(8-12(14)13(17)18)7-10-3-5-11(19-2)6-4-10/h3-6,12H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyICMOEYXOXYRQKF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.46
Rot. Bonds6

About 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid

3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid (PubChem CID 163638856) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid
PubChem CID163638856
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid
SMILESCOc1ccc(CN(CC(N)C(=O)O)C(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-9(16)15(8-12(14)13(17)18)7-10-3-5-11(19-2)6-4-10/h3-6,12H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyICMOEYXOXYRQKF-UHFFFAOYSA-N
XLogP0.46
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(2S)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]pentanamide
CID 93372926
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
N-[(4-methoxyphenyl)methyl]-N-(tributylstannylmethyl)acetamide
CID 10528779
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N,N-dipropylacetamide
CID 113163098
(2S)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 61163391

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid?
The IUPAC name of 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid (CID 163638856) is 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid.
What is the SMILES notation for 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid?
The canonical SMILES for 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid is COc1ccc(CN(CC(N)C(=O)O)C(C)=O)cc1.
What is the InChIKey of 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid?
The InChIKey is ICMOEYXOXYRQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(16)15(8-12(14)13(17)18)7-10-3-5-11(19-2)6-4-10/h3-6,12H,7-8,14H2,1-2H3,(H,17,18).
What are the key properties of 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid?
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(4-methoxyphenyl)methyl]amino]-2-aminopropanoic acid is sourced from PubChem (CID 163638856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).