2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride

C7H15ClN2O3S — CID 21421845

IUPAC2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride
SMILESCCC(=O)NCSCC(N)C(=O)O.Cl
InChIInChI=1S/C7H14N2O3S.ClH/c1-2-6(10)9-4-13-3-5(8)7(11)12;/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H
InChIKeyMFHOAQZCPUHVDD-UHFFFAOYSA-N
MW242.73 g/mol
LogP0.04
Rot. Bonds6

About 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride

2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride (PubChem CID 21421845) has the molecular formula C7H15ClN2O3S and a molecular weight of 242.73 g/mol. Its IUPAC name is 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride
PubChem CID21421845
Molecular FormulaC7H15ClN2O3S
Molecular Weight242.73 g/mol
Exact Mass242.05
IUPAC Name2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride
SMILESCCC(=O)NCSCC(N)C(=O)O.Cl
InChIInChI=1S/C7H14N2O3S.ClH/c1-2-6(10)9-4-13-3-5(8)7(11)12;/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H
InChIKeyMFHOAQZCPUHVDD-UHFFFAOYSA-N
XLogP0.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
(2S)-2-amino-3-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773379
(2S)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773461
(2R)-2-amino-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141834
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
(2S)-2-amino-3-(ethylcarbamoylsulfanyl)propanoic acid
CID 2817324

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride (CID 21421845) is 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride is CCC(=O)NCSCC(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride?
The InChIKey is MFHOAQZCPUHVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.ClH/c1-2-6(10)9-4-13-3-5(8)7(11)12;/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12);1H.
What are the key properties of 2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride?
2-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride has a molecular weight of 242.73 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-amino-3-[(propanoylamino)methylsulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 21421845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).