(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid

C14H26N2O4S — CID 22839009

IUPAC(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1(C)CC(C)(C)S1
InChIInChI=1S/C14H26N2O4S/c1-8(16-12(20)9(15)5-11(18)19)10(17)6-14(4)7-13(2,3)21-14/h8-10,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t8?,9-,10?,14?/m0/s1
InChIKeyJBHVYUKVGNGLTR-QCDFGYHKSA-N
MW318.44 g/mol
LogP0.72
Rot. Bonds7

About (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22839009) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22839009
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1(C)CC(C)(C)S1
InChIInChI=1S/C14H26N2O4S/c1-8(16-12(20)9(15)5-11(18)19)10(17)6-14(4)7-13(2,3)21-14/h8-10,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t8?,9-,10?,14?/m0/s1
InChIKeyJBHVYUKVGNGLTR-QCDFGYHKSA-N
XLogP0.72
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 67882687
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 174221633
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
(3S)-3-amino-4-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 175971563
(3R)-3-amino-4-[[(2R)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 174458193
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
CID 88665450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid (CID 22839009) is (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1(C)CC(C)(C)S1.
What is the InChIKey of (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JBHVYUKVGNGLTR-QCDFGYHKSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-8(16-12(20)9(15)5-11(18)19)10(17)6-14(4)7-13(2,3)21-14/h8-10,17H,5-7,15H2,1-4H3,(H,16,20)(H,18,19)/t8?,9-,10?,14?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 318.44 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22839009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).