(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid

C12H25N3O5S — CID 3043029

IUPAC(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO3S.C5H12N2O2/c1-5(9)8-6(7(10)11)3-4-12-2;6-3-1-2-4(7)5(8)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t6-;4-/m00/s1
InChIKeyDOKDEZTWDUDPQD-FPAZSGHZSA-N
MW323.42 g/mol
LogP-0.53
Rot. Bonds9

About (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid

(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid (PubChem CID 3043029) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid
PubChem CID3043029
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)O.NCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO3S.C5H12N2O2/c1-5(9)8-6(7(10)11)3-4-12-2;6-3-1-2-4(7)5(8)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t6-;4-/m00/s1
InChIKeyDOKDEZTWDUDPQD-FPAZSGHZSA-N
XLogP-0.53
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid?
The IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid (CID 3043029) is (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid is CSCC[C@H](NC(C)=O)C(=O)O.NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid?
The InChIKey is DOKDEZTWDUDPQD-FPAZSGHZSA-N. The full InChI is InChI=1S/C7H13NO3S.C5H12N2O2/c1-5(9)8-6(7(10)11)3-4-12-2;6-3-1-2-4(7)5(8)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t6-;4-/m00/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid?
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid has a molecular weight of 323.42 g/mol, XLogP of -0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;(2S)-2,5-diaminopentanoic acid is sourced from PubChem (CID 3043029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).