(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid

C18H22N2O7 — CID 87689118

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=C(O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C9H11NO4.C9H11NO3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-2,4,6,11-12H,3,10H2,(H,13,14);1-5,8,10,13H,6H2,(H,11,12)/t6-;8-/m00/s1
InChIKeyRVQXICDGMITIBF-KDBLBPRBSA-N
MW378.38 g/mol
LogP0.71
Rot. Bonds7

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid (PubChem CID 87689118) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
PubChem CID87689118
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=C(O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C9H11NO4.C9H11NO3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-2,4,6,11-12H,3,10H2,(H,13,14);1-5,8,10,13H,6H2,(H,11,12)/t6-;8-/m00/s1
InChIKeyRVQXICDGMITIBF-KDBLBPRBSA-N
XLogP0.71
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 50.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(4-phenylphenyl)propanoic acid;(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 66615741
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid (CID 87689118) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.O=C(O)[C@H](Cc1ccccc1)NO.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The InChIKey is RVQXICDGMITIBF-KDBLBPRBSA-N. The full InChI is InChI=1S/C9H11NO4.C9H11NO3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-2,4,6,11-12H,3,10H2,(H,13,14);1-5,8,10,13H,6H2,(H,11,12)/t6-;8-/m00/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid has a molecular weight of 378.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid is sourced from PubChem (CID 87689118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).