methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate

C14H20N2O4 — CID 104904977

IUPACmethyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H20N2O4/c1-20-13(18)3-2-8-16-14(19)12(15)9-10-4-6-11(17)7-5-10/h4-7,12,17H,2-3,8-9,15H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyRXBZTVMXWKDLPE-GFCCVEGCSA-N
MW280.32 g/mol
LogP0.33
Rot. Bonds7

About methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate

methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate (PubChem CID 104904977) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
PubChem CID104904977
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H20N2O4/c1-20-13(18)3-2-8-16-14(19)12(15)9-10-4-6-11(17)7-5-10/h4-7,12,17H,2-3,8-9,15H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyRXBZTVMXWKDLPE-GFCCVEGCSA-N
XLogP0.33
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate with MolForge

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Related Compounds

(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
2-amino-3-(4-hydroxyphenyl)-N-(4,4,4-trifluorobutyl)propanamide
CID 114350635
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methoxybutanoic acid
CID 103157035
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
(2R)-2-amino-N-[3-(cyclopropylmethoxy)propyl]-3-(4-hydroxyphenyl)propanamide
CID 104904734

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate (CID 104904977) is methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate is COC(=O)CCCNC(=O)[C@H](N)Cc1ccc(O)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate?
The InChIKey is RXBZTVMXWKDLPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-13(18)3-2-8-16-14(19)12(15)9-10-4-6-11(17)7-5-10/h4-7,12,17H,2-3,8-9,15H2,1H3,(H,16,19)/t12-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate?
methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate is sourced from PubChem (CID 104904977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).