(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid

C13H17NO5S — CID 68512994

IUPAC(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
SMILESN[C@H](CCSCOC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c14-10(12(15)16)6-7-20-8-19-11(13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11?/m1/s1
InChIKeyDBXXACZYNPFDAS-NFJWQWPMSA-N
MW299.35 g/mol
LogP1.32
Rot. Bonds9

About (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid

(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid (PubChem CID 68512994) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
PubChem CID68512994
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
SMILESN[C@H](CCSCOC(C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c14-10(12(15)16)6-7-20-8-19-11(13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11?/m1/s1
InChIKeyDBXXACZYNPFDAS-NFJWQWPMSA-N
XLogP1.32
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid
CID 174435994
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929403
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158995174
2-[(2S)-2-amino-3-phenylpropanoyl]oxy-2-phenylacetic acid
CID 122589190

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid (CID 68512994) is (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid is N[C@H](CCSCOC(C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid?
The InChIKey is DBXXACZYNPFDAS-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H17NO5S/c14-10(12(15)16)6-7-20-8-19-11(13(17)18)9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)/t10-,11?/m1/s1.
What are the key properties of (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid?
(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid is sourced from PubChem (CID 68512994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).