2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid

C8H15NO4S — CID 87961200

IUPAC2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid
SMILESCCC(NC(=O)C(C)O)SCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-6(14-4-7(11)12)9-8(13)5(2)10/h5-6,10H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyKXUDCXNOOZHPOE-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.04
Rot. Bonds6

About 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid

2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid (PubChem CID 87961200) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid
PubChem CID87961200
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid
SMILESCCC(NC(=O)C(C)O)SCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-6(14-4-7(11)12)9-8(13)5(2)10/h5-6,10H,3-4H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyKXUDCXNOOZHPOE-UHFFFAOYSA-N
XLogP0.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.04
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

(2S)-2-((2R)-2-hydroxypropanamido)-4-(methylsulfanyl)butanoic acid
CID 165981787
N-Acetyl-S-(2-Hydroxypropyl)-L-Cysteine
CID 44146439
N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)cysteine
CID 53836228
N-lactoyl-Methionine
CID 131770418
N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)-L-cysteine
CID 145459126
(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid
CID 54144793
(2S)-2-(2-hydroxypropanoylamino)-4-methylsulfanylbutanoic acid
CID 91074061
(2R)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-(2-hydroxypropylsulfanyl)propanoic acid
CID 129850449
(S)-2-((S)-2-Hydroxypropanamido)-4-(methylthio)butanoic acid
CID 57329454
N-acetyl-S-(2-carboxy-2-hydroxyethyl)-cysteine
CID 54377398
N-Acetyl-S-(2-hydroxy-3-propionamide)-L-cysteine-d3
CID 71312805
(2R)-2-acetamido-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]sulfanylpropanoic acid
CID 91139136

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid?
The IUPAC name of 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid (CID 87961200) is 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid is CCC(NC(=O)C(C)O)SCC(=O)O.
What is the InChIKey of 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid?
The InChIKey is KXUDCXNOOZHPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-6(14-4-7(11)12)9-8(13)5(2)10/h5-6,10H,3-4H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid?
2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid has a molecular weight of 221.28 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxypropanoylamino)propylsulfanyl]acetic acid is sourced from PubChem (CID 87961200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).