(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide

C15H24N2O3 — CID 61154165

IUPAC(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
SMILESCCC(C)N(CC)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-4-10(3)17(5-2)15(20)12(16)8-11-6-7-13(18)14(19)9-11/h6-7,9-10,12,18-19H,4-5,8,16H2,1-3H3/t10?,12-/m0/s1
InChIKeySCDPFJPDYZSMKR-KFJBMODSSA-N
MW280.37 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide

(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide (PubChem CID 61154165) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
PubChem CID61154165
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
SMILESCCC(C)N(CC)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-4-10(3)17(5-2)15(20)12(16)8-11-6-7-13(18)14(19)9-11/h6-7,9-10,12,18-19H,4-5,8,16H2,1-3H3/t10?,12-/m0/s1
InChIKeySCDPFJPDYZSMKR-KFJBMODSSA-N
XLogP1.61
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-N-(2-methylpropyl)propanamide
CID 61156232
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methylpropyl)-N-propan-2-ylpropanamide
CID 61163930
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 61165243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 61164954
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
CID 61160929
(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
[(2R)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25055337
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide?
The IUPAC name of (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide (CID 61154165) is (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide?
The canonical SMILES for (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide is CCC(C)N(CC)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide?
The InChIKey is SCDPFJPDYZSMKR-KFJBMODSSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-10(3)17(5-2)15(20)12(16)8-11-6-7-13(18)14(19)9-11/h6-7,9-10,12,18-19H,4-5,8,16H2,1-3H3/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide?
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide has a molecular weight of 280.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide is sourced from PubChem (CID 61154165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).