(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid

C12H17NO4 — CID 138712858

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)13-9(12(16)17)5-8-3-4-10(14)11(15)6-8/h3-4,6-7,9,13-15H,5H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKGCKHPQBLDTGSK-VIFPVBQESA-N
MW239.27 g/mol
LogP1.09
Rot. Bonds5

About (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 138712858) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID138712858
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)13-9(12(16)17)5-8-3-4-10(14)11(15)6-8/h3-4,6-7,9,13-15H,5H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyKGCKHPQBLDTGSK-VIFPVBQESA-N
XLogP1.09
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.09
H-Bond Donors ≤ 54
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

3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid (CID 138712858) is (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid is CC(C)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is KGCKHPQBLDTGSK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)13-9(12(16)17)5-8-3-4-10(14)11(15)6-8/h3-4,6-7,9,13-15H,5H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 138712858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).