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

C12H19N3O3 — CID 61275867

IUPAC(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H19N3O3/c13-4-1-5-15-12(18)9(14)6-8-2-3-10(16)11(17)7-8/h2-3,7,9,16-17H,1,4-6,13-14H2,(H,15,18)/t9-/m0/s1
InChIKeyZJEWLGWSNWIHAS-VIFPVBQESA-N
MW253.30 g/mol
LogP-0.57
Rot. Bonds6

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

(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 61275867) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID61275867
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
SMILESNCCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H19N3O3/c13-4-1-5-15-12(18)9(14)6-8-2-3-10(16)11(17)7-8/h2-3,7,9,16-17H,1,4-6,13-14H2,(H,15,18)/t9-/m0/s1
InChIKeyZJEWLGWSNWIHAS-VIFPVBQESA-N
XLogP-0.57
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(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-(dimethylamino)propyl]propanamide
CID 61159100
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide (CID 61275867) is (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide is NCCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is ZJEWLGWSNWIHAS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3/c13-4-1-5-15-12(18)9(14)6-8-2-3-10(16)11(17)7-8/h2-3,7,9,16-17H,1,4-6,13-14H2,(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide?
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 253.30 g/mol, XLogP of -0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 61275867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).