2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane

C8H17NO3S — CID 161158592

IUPAC2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
SMILESCC(C)[C@@H](C)C(=O)NCC(=O)O.S
InChIInChI=1S/C8H15NO3.H2S/c1-5(2)6(3)8(12)9-4-7(10)11;/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11);1H2/t6-;/m1./s1
InChIKeyUPPWWWZCFWMJLD-FYZOBXCZSA-N
MW207.29 g/mol
LogP0.59
Rot. Bonds4

About 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane

2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane (PubChem CID 161158592) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane.

Molecular Properties

Compound Name2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
PubChem CID161158592
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
SMILESCC(C)[C@@H](C)C(=O)NCC(=O)O.S
InChIInChI=1S/C8H15NO3.H2S/c1-5(2)6(3)8(12)9-4-7(10)11;/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11);1H2/t6-;/m1./s1
InChIKeyUPPWWWZCFWMJLD-FYZOBXCZSA-N
XLogP0.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
(2R)-2,3-dimethyl-N-(sulfanylmethyl)butanamide
CID 163905710
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
2-[2-(2,3-dimethylbutanoylamino)ethoxy]acetic acid
CID 79456707
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-[[(3S)-2,3-diaminobutanoyl]amino]acetic acid;2-methylpropane
CID 143300236
2-[(3-methyl-2-phenylsulfanylbutanoyl)amino]acetic acid
CID 82042816
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane?
The IUPAC name of 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane (CID 161158592) is 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane.
What is the SMILES notation for 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane?
The canonical SMILES for 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane is CC(C)[C@@H](C)C(=O)NCC(=O)O.S.
What is the InChIKey of 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane?
The InChIKey is UPPWWWZCFWMJLD-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H15NO3.H2S/c1-5(2)6(3)8(12)9-4-7(10)11;/h5-6H,4H2,1-3H3,(H,9,12)(H,10,11);1H2/t6-;/m1./s1.
What are the key properties of 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane?
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane has a molecular weight of 207.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane is sourced from PubChem (CID 161158592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).