(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide

C12H14N4O4 — CID 106396967

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCc1ncon1
InChIInChI=1S/C12H14N4O4/c13-8(3-7-1-2-9(17)10(18)4-7)12(19)14-5-11-15-6-20-16-11/h1-2,4,6,8,17-18H,3,5,13H2,(H,14,19)/t8-/m0/s1
InChIKeySFHDVCOPDWGFKL-QMMMGPOBSA-N
MW278.27 g/mol
LogP-0.33
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide (PubChem CID 106396967) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
PubChem CID106396967
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCc1ncon1
InChIInChI=1S/C12H14N4O4/c13-8(3-7-1-2-9(17)10(18)4-7)12(19)14-5-11-15-6-20-16-11/h1-2,4,6,8,17-18H,3,5,13H2,(H,14,19)/t8-/m0/s1
InChIKeySFHDVCOPDWGFKL-QMMMGPOBSA-N
XLogP-0.33
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2R)-2-amino-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenylpropanamide
CID 106397820
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-N-(2-bromoprop-2-enyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 113465062
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
2,5-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183970
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide (CID 106396967) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCc1ncon1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide?
The InChIKey is SFHDVCOPDWGFKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O4/c13-8(3-7-1-2-9(17)10(18)4-7)12(19)14-5-11-15-6-20-16-11/h1-2,4,6,8,17-18H,3,5,13H2,(H,14,19)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide has a molecular weight of 278.27 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide is sourced from PubChem (CID 106396967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).