(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid

C14H25N3O6S — CID 145458871

IUPAC(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6S/c1-7(2)11(15)13(21)17-9(6-10(18)19)12(20)16-8(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyZSZFTYVFQLUWBF-QXEWZRGKSA-N
MW363.44 g/mol
LogP-0.75
Rot. Bonds11

About (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid (PubChem CID 145458871) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
PubChem CID145458871
Molecular FormulaC14H25N3O6S
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6S/c1-7(2)11(15)13(21)17-9(6-10(18)19)12(20)16-8(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyZSZFTYVFQLUWBF-QXEWZRGKSA-N
XLogP-0.75
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid (CID 145458871) is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
The InChIKey is ZSZFTYVFQLUWBF-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H25N3O6S/c1-7(2)11(15)13(21)17-9(6-10(18)19)12(20)16-8(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid has a molecular weight of 363.44 g/mol, XLogP of -0.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145458871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).