(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid

C18H19N3O4 — CID 54220192

IUPAC(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid
SMILESN[C@H](C(=O)O)C(Cc1cccc(/N=N/Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H19N3O4/c19-16(18(24)25)15(17(22)23)10-13-7-4-8-14(9-13)21-20-11-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19H2,(H,22,23)(H,24,25)/b21-20+/t15?,16-/m0/s1
InChIKeyQCAPQEIHTNYWTG-OUOQFUIYSA-N
MW341.37 g/mol
LogP2.63
Rot. Bonds8

About (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid

(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid (PubChem CID 54220192) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid
PubChem CID54220192
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid
SMILESN[C@H](C(=O)O)C(Cc1cccc(/N=N/Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H19N3O4/c19-16(18(24)25)15(17(22)23)10-13-7-4-8-14(9-13)21-20-11-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19H2,(H,22,23)(H,24,25)/b21-20+/t15?,16-/m0/s1
InChIKeyQCAPQEIHTNYWTG-OUOQFUIYSA-N
XLogP2.63
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)methyldiazenyl]benzoic acid
CID 91202779
2-amino-3-benzyl-4-hydroxypent-4-enoic acid
CID 143364483
2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid
CID 174958001
(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334
(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 11218609
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
CID 91896857
(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid
CID 44587882
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108288
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717
(2R,3R)-3-hydroxy-5-(3-phenyldiazenylphenyl)-2-(trityloxymethyl)pentanoic acid
CID 10415617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid (CID 54220192) is (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid is N[C@H](C(=O)O)C(Cc1cccc(/N=N/Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid?
The InChIKey is QCAPQEIHTNYWTG-OUOQFUIYSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-16(18(24)25)15(17(22)23)10-13-7-4-8-14(9-13)21-20-11-12-5-2-1-3-6-12/h1-9,15-16H,10-11,19H2,(H,22,23)(H,24,25)/b21-20+/t15?,16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid?
(2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid has a molecular weight of 341.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[3-(benzyldiazenyl)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 54220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).