(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide

C13H19N3O4 — CID 61467841

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
SMILESCNC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19N3O4/c1-7(12(19)15-2)16-13(20)9(14)5-8-3-4-10(17)11(18)6-8/h3-4,6-7,9,17-18H,5,14H2,1-2H3,(H,15,19)(H,16,20)/t7?,9-/m0/s1
InChIKeyCKJHKWVCQPGUER-NETXQHHPSA-N
MW281.31 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide (PubChem CID 61467841) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
PubChem CID61467841
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
SMILESCNC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H19N3O4/c1-7(12(19)15-2)16-13(20)9(14)5-8-3-4-10(17)11(18)6-8/h3-4,6-7,9,17-18H,5,14H2,1-2H3,(H,15,19)(H,16,20)/t7?,9-/m0/s1
InChIKeyCKJHKWVCQPGUER-NETXQHHPSA-N
XLogP-0.78
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.78
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

methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
(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
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
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-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 65049444
(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
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(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-(methylamino)-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide (CID 61467841) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide is CNC(=O)C(C)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide?
The InChIKey is CKJHKWVCQPGUER-NETXQHHPSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7(12(19)15-2)16-13(20)9(14)5-8-3-4-10(17)11(18)6-8/h3-4,6-7,9,17-18H,5,14H2,1-2H3,(H,15,19)(H,16,20)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide has a molecular weight of 281.31 g/mol, XLogP of -0.78, 5 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-[1-(methylamino)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 61467841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).