(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

C12H24N2O3S — CID 114189300

IUPAC(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCC(C)CNC(=O)C(C)SC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-7(2)6-14-10(15)8(3)18-12(4,5)9(13)11(16)17/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyYHBIVEXUKPOTRH-GKAPJAKFSA-N
MW276.40 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (PubChem CID 114189300) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
PubChem CID114189300
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
SMILESCC(C)CNC(=O)C(C)SC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-7(2)6-14-10(15)8(3)18-12(4,5)9(13)11(16)17/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1
InChIKeyYHBIVEXUKPOTRH-GKAPJAKFSA-N
XLogP1.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-3-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 106443528
(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443509
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
(2S)-2-amino-3-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 106443600
(2R)-2-amino-3-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 114189225
(2S)-2-(2,2-dimethylpropylsulfanyl)-N-(2-methylpropyl)propanamide
CID 138622913
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
CID 106443466
2-(4-aminobutan-2-ylsulfanyl)-N-(2-methylpropyl)propanamide
CID 66230922
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid (CID 114189300) is (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is CC(C)CNC(=O)C(C)SC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
The InChIKey is YHBIVEXUKPOTRH-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-7(2)6-14-10(15)8(3)18-12(4,5)9(13)11(16)17/h7-9H,6,13H2,1-5H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 114189300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).