butyl (2S)-2-amino-3-(4-formylphenyl)propanoate

C14H19NO3 — CID 89234890

IUPACbutyl (2S)-2-amino-3-(4-formylphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(C=O)cc1
InChIInChI=1S/C14H19NO3/c1-2-3-8-18-14(17)13(15)9-11-4-6-12(10-16)7-5-11/h4-7,10,13H,2-3,8-9,15H2,1H3/t13-/m0/s1
InChIKeyNHUKWDUSJATBOM-ZDUSSCGKSA-N
MW249.31 g/mol
LogP1.71
Rot. Bonds7

About butyl (2S)-2-amino-3-(4-formylphenyl)propanoate

butyl (2S)-2-amino-3-(4-formylphenyl)propanoate (PubChem CID 89234890) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is butyl (2S)-2-amino-3-(4-formylphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-3-(4-formylphenyl)propanoate
PubChem CID89234890
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebutyl (2S)-2-amino-3-(4-formylphenyl)propanoate
SMILESCCCCOC(=O)[C@@H](N)Cc1ccc(C=O)cc1
InChIInChI=1S/C14H19NO3/c1-2-3-8-18-14(17)13(15)9-11-4-6-12(10-16)7-5-11/h4-7,10,13H,2-3,8-9,15H2,1H3/t13-/m0/s1
InChIKeyNHUKWDUSJATBOM-ZDUSSCGKSA-N
XLogP1.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-3-(4-formylphenyl)propanoate?
The IUPAC name of butyl (2S)-2-amino-3-(4-formylphenyl)propanoate (CID 89234890) is butyl (2S)-2-amino-3-(4-formylphenyl)propanoate.
What is the SMILES notation for butyl (2S)-2-amino-3-(4-formylphenyl)propanoate?
The canonical SMILES for butyl (2S)-2-amino-3-(4-formylphenyl)propanoate is CCCCOC(=O)[C@@H](N)Cc1ccc(C=O)cc1.
What is the InChIKey of butyl (2S)-2-amino-3-(4-formylphenyl)propanoate?
The InChIKey is NHUKWDUSJATBOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-8-18-14(17)13(15)9-11-4-6-12(10-16)7-5-11/h4-7,10,13H,2-3,8-9,15H2,1H3/t13-/m0/s1.
What are the key properties of butyl (2S)-2-amino-3-(4-formylphenyl)propanoate?
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-3-(4-formylphenyl)propanoate is sourced from PubChem (CID 89234890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).