(2R)-2-amino-2-benzylsulfanylpentanedioic acid

C12H15NO4S — CID 57316148

IUPAC(2R)-2-amino-2-benzylsulfanylpentanedioic acid
SMILESN[C@](CCC(=O)O)(SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c13-12(11(16)17,7-6-10(14)15)18-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeySVUHNXNAMIDPIX-GFCCVEGCSA-N
MW269.32 g/mol
LogP1.52
Rot. Bonds7

About (2R)-2-amino-2-benzylsulfanylpentanedioic acid

(2R)-2-amino-2-benzylsulfanylpentanedioic acid (PubChem CID 57316148) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2R)-2-amino-2-benzylsulfanylpentanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-benzylsulfanylpentanedioic acid
PubChem CID57316148
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2R)-2-amino-2-benzylsulfanylpentanedioic acid
SMILESN[C@](CCC(=O)O)(SCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c13-12(11(16)17,7-6-10(14)15)18-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeySVUHNXNAMIDPIX-GFCCVEGCSA-N
XLogP1.52
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(2-phenylacetyl)pentanedioic acid
CID 23292574
2-amino-2-(benzylamino)pentanedioic acid
CID 19080242
4-benzylsulfanylbutanoic acid
CID 22388924
(2R)-2-amino-2-tritylpentanedioic acid
CID 176719720
4-amino-4-methylsulfanyl-4-phenylbutanoic acid
CID 70122128
2-amino-2-anilinopentanedioic acid
CID 19022725
4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
CID 22752168
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
2-benzylsulfanyl-2-cyclopropylpropanoic acid
CID 114990259
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-benzyl-2-phosphonopentanedioic acid
CID 20523588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-benzylsulfanylpentanedioic acid?
The IUPAC name of (2R)-2-amino-2-benzylsulfanylpentanedioic acid (CID 57316148) is (2R)-2-amino-2-benzylsulfanylpentanedioic acid.
What is the SMILES notation for (2R)-2-amino-2-benzylsulfanylpentanedioic acid?
The canonical SMILES for (2R)-2-amino-2-benzylsulfanylpentanedioic acid is N[C@](CCC(=O)O)(SCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-benzylsulfanylpentanedioic acid?
The InChIKey is SVUHNXNAMIDPIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO4S/c13-12(11(16)17,7-6-10(14)15)18-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,15)(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-2-benzylsulfanylpentanedioic acid?
(2R)-2-amino-2-benzylsulfanylpentanedioic acid has a molecular weight of 269.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-benzylsulfanylpentanedioic acid is sourced from PubChem (CID 57316148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).