(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide

C15H22N2O3 — CID 104876669

IUPAC(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCCC1CC1
InChIInChI=1S/C15H22N2O3/c16-12(8-11-5-6-13(18)14(19)9-11)15(20)17-7-1-2-10-3-4-10/h5-6,9-10,12,18-19H,1-4,7-8,16H2,(H,17,20)/t12-/m0/s1
InChIKeyCQRUCUXBDVCGQF-LBPRGKRZSA-N
MW278.35 g/mol
LogP1.27
Rot. Bonds7

About (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide

(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 104876669) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID104876669
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCCC1CC1
InChIInChI=1S/C15H22N2O3/c16-12(8-11-5-6-13(18)14(19)9-11)15(20)17-7-1-2-10-3-4-10/h5-6,9-10,12,18-19H,1-4,7-8,16H2,(H,17,20)/t12-/m0/s1
InChIKeyCQRUCUXBDVCGQF-LBPRGKRZSA-N
XLogP1.27
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-cyclopropylpropyl)-3-phenylpropanamide
CID 113264265
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107413259
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
CID 104761351
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide (CID 104876669) is (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCCC1CC1.
What is the InChIKey of (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is CQRUCUXBDVCGQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-12(8-11-5-6-13(18)14(19)9-11)15(20)17-7-1-2-10-3-4-10/h5-6,9-10,12,18-19H,1-4,7-8,16H2,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide?
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 278.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 104876669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).