3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid

C8H15NO3S — CID 54057648

IUPAC3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](C)CSCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(9-7(2)10)5-13-4-3-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKeyLXJWMDOLCIQEQH-ZCFIWIBFSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid

3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid (PubChem CID 54057648) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
PubChem CID54057648
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](C)CSCCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(9-7(2)10)5-13-4-3-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1
InChIKeyLXJWMDOLCIQEQH-ZCFIWIBFSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
N,S-Diacetylcysteine
CID 65690
N-Acetyl-S-methyl-L-cysteine
CID 13893975
epsilon-N-acetylthialysine
CID 193562
(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
CID 70695244
N-Acetyl-S-(3-hydroxypropyl)-DL-cysteine
CID 3371179
S-(3-oxopropyl)-N-acetylcysteine
CID 132277
N-propionylmethionine
CID 21117855
N-(1-oxopropyl)-DL-methionine
CID 103692
N-Acetyl-S-propyl-L-cysteine
CID 3084195
N-Acetyl-S-(2-carboxyethyl)-L-cysteine
CID 108073
N-Acetyl-S-(2-cyanoethyl)-L-cysteine
CID 114812

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid (CID 54057648) is 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid is CC(=O)N[C@H](C)CSCCC(=O)O.
What is the InChIKey of 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid?
The InChIKey is LXJWMDOLCIQEQH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(9-7(2)10)5-13-4-3-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1.
What are the key properties of 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid?
3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 54057648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).