2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid

C14H20N2O4 — CID 81387678

IUPAC2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccccc1[C@H](C)NCC(NC(C)=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(11-6-4-5-7-13(11)20-3)15-8-12(14(18)19)16-10(2)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-,12?/m0/s1
InChIKeyWRNIJLHKALOYSP-QHGLUPRGSA-N
MW280.32 g/mol
LogP0.94
Rot. Bonds7

About 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid

2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 81387678) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID81387678
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccccc1[C@H](C)NCC(NC(C)=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(11-6-4-5-7-13(11)20-3)15-8-12(14(18)19)16-10(2)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-,12?/m0/s1
InChIKeyWRNIJLHKALOYSP-QHGLUPRGSA-N
XLogP0.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[[(1R)-1-(2-methylphenyl)ethyl]amino]propanoic acid
CID 81374965
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387841
methyl 3-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 81387774
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-amino-3-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanamide
CID 103257726
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-phenylpropan-1-amine
CID 81397712
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81410723
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
4-[1-(2-methoxyphenyl)ethylamino]-3-methylbutan-1-ol
CID 66092261
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid (CID 81387678) is 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid is COc1ccccc1[C@H](C)NCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is WRNIJLHKALOYSP-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(11-6-4-5-7-13(11)20-3)15-8-12(14(18)19)16-10(2)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t9-,12?/m0/s1.
What are the key properties of 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid?
2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81387678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).