(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid

C8H16N2O3S — CID 106443509

IUPAC(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(SC(C)(C)[C@@H](N)C(=O)O)C(N)=O
InChIInChI=1S/C8H16N2O3S/c1-4(6(10)11)14-8(2,3)5(9)7(12)13/h4-5H,9H2,1-3H3,(H2,10,11)(H,12,13)/t4?,5-/m0/s1
InChIKeyVDLCIVOENXLDIV-AKGZTFGVSA-N
MW220.29 g/mol
LogP-0.22
Rot. Bonds5

About (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 106443509) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
PubChem CID106443509
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(SC(C)(C)[C@@H](N)C(=O)O)C(N)=O
InChIInChI=1S/C8H16N2O3S/c1-4(6(10)11)14-8(2,3)5(9)7(12)13/h4-5H,9H2,1-3H3,(H2,10,11)(H,12,13)/t4?,5-/m0/s1
InChIKeyVDLCIVOENXLDIV-AKGZTFGVSA-N
XLogP-0.22
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 114189300
(2S)-2-amino-3-methyl-3-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 106443528
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2R)-2-amino-3-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 114189225
2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
CID 130442227
(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
CID 106443466
(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid
CID 87585306
(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443376
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2R)-2-amino-3-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 106442921
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid (CID 106443509) is (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid is CC(SC(C)(C)[C@@H](N)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is VDLCIVOENXLDIV-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-4(6(10)11)14-8(2,3)5(9)7(12)13/h4-5H,9H2,1-3H3,(H2,10,11)(H,12,13)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 220.29 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).