methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate

C14H21NO3 — CID 43786699

IUPACmethyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccccc1OC(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-12(13)9-15-11(3)14(16)17-4/h5-8,10-11,15H,9H2,1-4H3/t11-/m0/s1
InChIKeyKKACSFOWOPKWHR-NSHDSACASA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds6

About methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate

methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate (PubChem CID 43786699) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
PubChem CID43786699
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccccc1OC(C)C
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-12(13)9-15-11(3)14(16)17-4/h5-8,10-11,15H,9H2,1-4H3/t11-/m0/s1
InChIKeyKKACSFOWOPKWHR-NSHDSACASA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43232563
methyl 2-[[2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 60780590
2-[(2-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 54959628
N,N-dimethyl-2-[(2-propan-2-yloxyphenyl)methylamino]propanamide
CID 43778094
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl (2R)-2-[[2-(dimethoxymethyl)phenyl]methylamino]propanoate
CID 142473435
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
(2S)-2-amino-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 83294447
3-ethyl-N-[(2-propan-2-yloxyphenyl)methyl]pentan-2-amine
CID 55259412
methyl 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]propanoate
CID 66172279
(2S)-3-methyl-2-[(2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 79254170
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate (CID 43786699) is methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccccc1OC(C)C.
What is the InChIKey of methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate?
The InChIKey is KKACSFOWOPKWHR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-13-8-6-5-7-12(13)9-15-11(3)14(16)17-4/h5-8,10-11,15H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate?
methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate is sourced from PubChem (CID 43786699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).