(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide

C15H22N2O4 — CID 104969426

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1(CCO)CC1
InChIInChI=1S/C15H22N2O4/c16-11(7-10-1-2-12(19)13(20)8-10)14(21)17-9-15(3-4-15)5-6-18/h1-2,8,11,18-20H,3-7,9,16H2,(H,17,21)/t11-/m0/s1
InChIKeyWDUKRZADGCZFTF-NSHDSACASA-N
MW294.35 g/mol
LogP0.25
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide (PubChem CID 104969426) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
PubChem CID104969426
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1(CCO)CC1
InChIInChI=1S/C15H22N2O4/c16-11(7-10-1-2-12(19)13(20)8-10)14(21)17-9-15(3-4-15)5-6-18/h1-2,8,11,18-20H,3-7,9,16H2,(H,17,21)/t11-/m0/s1
InChIKeyWDUKRZADGCZFTF-NSHDSACASA-N
XLogP0.25
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.25
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-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433594
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433068
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylcyclopentyl)propanamide
CID 61369463
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(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
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide (CID 104969426) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC1(CCO)CC1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
The InChIKey is WDUKRZADGCZFTF-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O4/c16-11(7-10-1-2-12(19)13(20)8-10)14(21)17-9-15(3-4-15)5-6-18/h1-2,8,11,18-20H,3-7,9,16H2,(H,17,21)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide has a molecular weight of 294.35 g/mol, XLogP of 0.25, 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-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide is sourced from PubChem (CID 104969426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).