(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid

C7H11NO3S — CID 132508502

IUPAC(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid
SMILESC#CCCS(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h1,6H,3-5,8H2,(H,9,10)/t6-,12?/m0/s1
InChIKeySCVDFGHDSUUEPC-RLWMBFFFSA-N
MW189.24 g/mol
LogP-0.83
Rot. Bonds5

About (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid

(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid (PubChem CID 132508502) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid
PubChem CID132508502
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid
SMILESC#CCCS(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h1,6H,3-5,8H2,(H,9,10)/t6-,12?/m0/s1
InChIKeySCVDFGHDSUUEPC-RLWMBFFFSA-N
XLogP-0.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
CID 74324904
2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid
CID 74324894
(2R)-2-amino-3-but-3-enylsulfinylpropanoic acid
CID 132934359
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
(2R)-2-aminooct-7-ynoic acid
CID 87403836
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
2-amino-3-(but-3-ynylamino)propanoic acid
CID 64582240
2,6-diamino-7-but-3-ynoxy-7-oxoheptanoic acid
CID 177255160
(2S,4S)-2-amino-4-(hydroxymethyl)hex-5-ynoic acid
CID 163085178
(2S)-2-amino-4-oxohex-5-ynoic acid
CID 102115118
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-amino-3-[(Z)-prop-1-enyl]sulfinylpropanoic acid
CID 6122729

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid (CID 132508502) is (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid is C#CCCS(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid?
The InChIKey is SCVDFGHDSUUEPC-RLWMBFFFSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h1,6H,3-5,8H2,(H,9,10)/t6-,12?/m0/s1.
What are the key properties of (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid?
(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid has a molecular weight of 189.24 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid is sourced from PubChem (CID 132508502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).