(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride

C10H21ClN2O5S — CID 174759904

IUPAC(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H](C(C)(C)CC(=O)O)S(C)(=O)=O.Cl
InChIInChI=1S/C10H20N2O5S.ClH/c1-6(11)8(15)12-9(18(4,16)17)10(2,3)5-7(13)14;/h6,9H,5,11H2,1-4H3,(H,12,15)(H,13,14);1H/t6-,9-;/m0./s1
InChIKeyPXWMRMHCCCSBLH-YDYUUSCQSA-N
MW316.81 g/mol
LogP-0.26
Rot. Bonds6

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride (PubChem CID 174759904) has the molecular formula C10H21ClN2O5S and a molecular weight of 316.81 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride
PubChem CID174759904
Molecular FormulaC10H21ClN2O5S
Molecular Weight316.81 g/mol
Exact Mass316.09
IUPAC Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride
SMILESC[C@H](N)C(=O)N[C@H](C(C)(C)CC(=O)O)S(C)(=O)=O.Cl
InChIInChI=1S/C10H20N2O5S.ClH/c1-6(11)8(15)12-9(18(4,16)17)10(2,3)5-7(13)14;/h6,9H,5,11H2,1-4H3,(H,12,15)(H,13,14);1H/t6-,9-;/m0./s1
InChIKeyPXWMRMHCCCSBLH-YDYUUSCQSA-N
XLogP-0.26
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359353
2-Amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359356
4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134167225
4-[[(2S)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134174564
2-[[2-[(2-Amino-4-methylsulfonylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 153633171
H-Met(O2)-Val-Val-OH
CID 154980187
4-[[2-[[(2R)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-sulfobutanoic acid
CID 156139301
4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;ethane
CID 158416573
4-[[1-[2-[2-(3,3-Dimethylbutanoylamino)ethylsulfonyl]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 167342943
4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 10957837
2-(3,3-Dimethylbutanoylamino)-4-methylsulfonylbutanoic acid
CID 18071570
2-[(2-Acetamido-3-methylbutanoyl)amino]-4-methylsulfonylbutanoic acid
CID 43171989

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride?
The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride (CID 174759904) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride?
The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride is C[C@H](N)C(=O)N[C@H](C(C)(C)CC(=O)O)S(C)(=O)=O.Cl.
What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride?
The InChIKey is PXWMRMHCCCSBLH-YDYUUSCQSA-N. The full InChI is InChI=1S/C10H20N2O5S.ClH/c1-6(11)8(15)12-9(18(4,16)17)10(2,3)5-7(13)14;/h6,9H,5,11H2,1-4H3,(H,12,15)(H,13,14);1H/t6-,9-;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride?
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride has a molecular weight of 316.81 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethyl-4-methylsulfonylbutanoic acid;hydrochloride is sourced from PubChem (CID 174759904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).