(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C12H21N3O4S — CID 22822799

IUPAC(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC1SCCC1NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H21N3O4S/c1-6(14-12(19)8(13)5-10(16)17)11(18)15-9-3-4-20-7(9)2/h6-9H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)/t6-,7?,8+,9?/m1/s1
InChIKeyMYUMSOLDGNMREA-PQNACEFISA-N
MW303.38 g/mol
LogP-0.70
Rot. Bonds6

About (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22822799) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22822799
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC1SCCC1NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H21N3O4S/c1-6(14-12(19)8(13)5-10(16)17)11(18)15-9-3-4-20-7(9)2/h6-9H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)/t6-,7?,8+,9?/m1/s1
InChIKeyMYUMSOLDGNMREA-PQNACEFISA-N
XLogP-0.70
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22822799) is (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC1SCCC1NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MYUMSOLDGNMREA-PQNACEFISA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-6(14-12(19)8(13)5-10(16)17)11(18)15-9-3-4-20-7(9)2/h6-9H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)/t6-,7?,8+,9?/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 303.38 g/mol, XLogP of -0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22822799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).