(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide

C15H24N2O4 — CID 65049444

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
SMILESCOCC(NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C15H24N2O4/c1-9(2)12(8-21-3)17-15(20)11(16)6-10-4-5-13(18)14(19)7-10/h4-5,7,9,11-12,18-19H,6,8,16H2,1-3H3,(H,17,20)/t11-,12?/m0/s1
InChIKeyAKHRBZZOTXUOCQ-PXYINDEMSA-N
MW296.37 g/mol
LogP0.75
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide (PubChem CID 65049444) 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-(1-methoxy-3-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
PubChem CID65049444
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
SMILESCOCC(NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C15H24N2O4/c1-9(2)12(8-21-3)17-15(20)11(16)6-10-4-5-13(18)14(19)7-10/h4-5,7,9,11-12,18-19H,6,8,16H2,1-3H3,(H,17,20)/t11-,12?/m0/s1
InChIKeyAKHRBZZOTXUOCQ-PXYINDEMSA-N
XLogP0.75
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.75
H-Bond Donors ≤ 54
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

methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
2-amino-3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 81101107
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methoxypropan-2-yl)propanamide
CID 61148762
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
2-amino-4-methoxy-N-(1-methoxy-3-methylbutan-2-yl)butanamide
CID 65049176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide (CID 65049444) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide is COCC(NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(C)C.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide?
The InChIKey is AKHRBZZOTXUOCQ-PXYINDEMSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-9(2)12(8-21-3)17-15(20)11(16)6-10-4-5-13(18)14(19)7-10/h4-5,7,9,11-12,18-19H,6,8,16H2,1-3H3,(H,17,20)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide has a molecular weight of 296.37 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 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-(1-methoxy-3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 65049444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).