(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide

C15H24N2O4 — CID 62520328

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
SMILESCCC(CC)(CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O4/c1-3-15(4-2,9-18)17-14(21)11(16)7-10-5-6-12(19)13(20)8-10/h5-6,8,11,18-20H,3-4,7,9,16H2,1-2H3,(H,17,21)/t11-/m0/s1
InChIKeySEOSSCYHYHMDFZ-NSHDSACASA-N
MW296.37 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide (PubChem CID 62520328) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
PubChem CID62520328
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
SMILESCCC(CC)(CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O4/c1-3-15(4-2,9-18)17-14(21)11(16)7-10-5-6-12(19)13(20)8-10/h5-6,8,11,18-20H,3-4,7,9,16H2,1-2H3,(H,17,21)/t11-/m0/s1
InChIKeySEOSSCYHYHMDFZ-NSHDSACASA-N
XLogP0.63
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(3-ethylpentan-3-yl)-3-phenylpropanamide
CID 79004352
2-amino-3-[4-(2-cyclohexylethyl)phenyl]-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 152754055
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
CID 61369463
propyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 61151507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide (CID 62520328) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide is CCC(CC)(CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
The InChIKey is SEOSSCYHYHMDFZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O4/c1-3-15(4-2,9-18)17-14(21)11(16)7-10-5-6-12(19)13(20)8-10/h5-6,8,11,18-20H,3-4,7,9,16H2,1-2H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide has a molecular weight of 296.37 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]propanamide is sourced from PubChem (CID 62520328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).