4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid

C14H20N2O5 — CID 80537759

IUPAC4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-8(14(20)21)4-5-16-13(19)10(15)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,17-18H,4-6,15H2,1H3,(H,16,19)(H,20,21)/t8?,10-/m0/s1
InChIKeyTXBAHEXVLZLXDA-HTLJXXAVSA-N
MW296.32 g/mol
LogP0.19
Rot. Bonds7

About 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid

4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid (PubChem CID 80537759) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
PubChem CID80537759
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-8(14(20)21)4-5-16-13(19)10(15)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,17-18H,4-6,15H2,1H3,(H,16,19)(H,20,21)/t8?,10-/m0/s1
InChIKeyTXBAHEXVLZLXDA-HTLJXXAVSA-N
XLogP0.19
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.19
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'}

Analyze 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(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
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(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-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid (CID 80537759) is 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid?
The InChIKey is TXBAHEXVLZLXDA-HTLJXXAVSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-8(14(20)21)4-5-16-13(19)10(15)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,17-18H,4-6,15H2,1H3,(H,16,19)(H,20,21)/t8?,10-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid?
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.19, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80537759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).