(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride

C8H17ClN2O3S — CID 155820894

IUPAC(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)CCN)C(=O)O.Cl
InChIInChI=1S/C8H16N2O3S.ClH/c1-14-5-3-6(8(12)13)10-7(11)2-4-9;/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1
InChIKeyVTJXAPMJZPTDKP-RGMNGODLSA-N
MW256.75 g/mol
LogP0.08
Rot. Bonds7

About (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride

(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride (PubChem CID 155820894) has the molecular formula C8H17ClN2O3S and a molecular weight of 256.75 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride
PubChem CID155820894
Molecular FormulaC8H17ClN2O3S
Molecular Weight256.75 g/mol
Exact Mass256.06
IUPAC Name(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](NC(=O)CCN)C(=O)O.Cl
InChIInChI=1S/C8H16N2O3S.ClH/c1-14-5-3-6(8(12)13)10-7(11)2-4-9;/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1
InChIKeyVTJXAPMJZPTDKP-RGMNGODLSA-N
XLogP0.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride (CID 155820894) is (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride is CSCC[C@H](NC(=O)CCN)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride?
The InChIKey is VTJXAPMJZPTDKP-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3S.ClH/c1-14-5-3-6(8(12)13)10-7(11)2-4-9;/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13);1H/t6-;/m0./s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride?
(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride has a molecular weight of 256.75 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid;hydrochloride is sourced from PubChem (CID 155820894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).