(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid

C18H21NO3 — CID 120510625

IUPAC(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H21NO3/c1-13(2)17(18(20)21)19-12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyRFXQGRNIKDFRAX-KRWDZBQOSA-N
MW299.37 g/mol
LogP3.68
Rot. Bonds7

About (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid

(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid (PubChem CID 120510625) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
PubChem CID120510625
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H21NO3/c1-13(2)17(18(20)21)19-12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyRFXQGRNIKDFRAX-KRWDZBQOSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
3-methyl-N-[(3-phenoxyphenyl)methyl]pentan-2-amine
CID 63456005
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157
1-N,1-N-dimethyl-2-N-[(3-phenoxyphenyl)methyl]propane-1,2-diamine
CID 82925202
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid (CID 120510625) is (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid is CC(C)[C@H](NCc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid?
The InChIKey is RFXQGRNIKDFRAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(2)17(18(20)21)19-12-14-7-6-10-16(11-14)22-15-8-4-3-5-9-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 120510625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).