methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate

C14H21NO3 — CID 55169386

IUPACmethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
SMILESCOC(=O)CCCNC(CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-18-14(17)8-5-9-15-13(11-16)10-12-6-3-2-4-7-12/h2-4,6-7,13,15-16H,5,8-11H2,1H3
InChIKeyXNOSDDTWGDCUTP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.13
Rot. Bonds8

About methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate

methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate (PubChem CID 55169386) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
PubChem CID55169386
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
SMILESCOC(=O)CCCNC(CO)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-18-14(17)8-5-9-15-13(11-16)10-12-6-3-2-4-7-12/h2-4,6-7,13,15-16H,5,8-11H2,1H3
InChIKeyXNOSDDTWGDCUTP-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[1-hydroxy-3-[4-(4-methylsulfonylphenyl)phenyl]propan-2-yl]amino]butanoate
CID 123256147
2-(3-methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
N-(1-hydroxy-3-phenylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 63261276
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
4-(1-phenylbutan-2-ylamino)butanamide
CID 79007526
methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
CID 70402985
2-(2-ethoxyethylamino)-3-phenylpropan-1-ol
CID 63261508
methyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-phenylbutanoate
CID 82351193
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate?
The IUPAC name of methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate (CID 55169386) is methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate is COC(=O)CCCNC(CO)Cc1ccccc1.
What is the InChIKey of methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate?
The InChIKey is XNOSDDTWGDCUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-18-14(17)8-5-9-15-13(11-16)10-12-6-3-2-4-7-12/h2-4,6-7,13,15-16H,5,8-11H2,1H3.
What are the key properties of methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate?
methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate is sourced from PubChem (CID 55169386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).