2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid

C6H11NO4S — CID 19002523

IUPAC2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
SMILESCC(O)C(=O)SCC(N)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-3(8)6(11)12-2-4(7)5(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)
InChIKeySRTPBDVCLYHKFK-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.96
Rot. Bonds4

About 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid

2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid (PubChem CID 19002523) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
PubChem CID19002523
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
SMILESCC(O)C(=O)SCC(N)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-3(8)6(11)12-2-4(7)5(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)
InChIKeySRTPBDVCLYHKFK-UHFFFAOYSA-N
XLogP-0.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid
CID 56624356
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
2-amino-4-hydroxypentanoic acid
CID 14021586
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
(2R)-2-amino-3-aminooxycarbonylsulfanylpropanoic acid
CID 139997045
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid (CID 19002523) is 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid is CC(O)C(=O)SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The InChIKey is SRTPBDVCLYHKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3(8)6(11)12-2-4(7)5(9)10/h3-4,8H,2,7H2,1H3,(H,9,10).
What are the key properties of 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-hydroxypropanoylsulfanyl)propanoic acid is sourced from PubChem (CID 19002523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).