(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid

C13H24N2O5S — CID 46227580

IUPAC(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid
SMILESCSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-8(2)7-10(12(18)19)15-13(20)14-9(11(16)17)5-4-6-21-3/h8-10H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-,10-/m0/s1
InChIKeyYTCZLXKHXHDWEX-UWVGGRQHSA-N
MW320.41 g/mol
LogP1.38
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 46227580) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID46227580
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid
SMILESCSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-8(2)7-10(12(18)19)15-13(20)14-9(11(16)17)5-4-6-21-3/h8-10H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-,10-/m0/s1
InChIKeyYTCZLXKHXHDWEX-UWVGGRQHSA-N
XLogP1.38
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid (CID 46227580) is (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid is CSCCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is YTCZLXKHXHDWEX-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-8(2)7-10(12(18)19)15-13(20)14-9(11(16)17)5-4-6-21-3/h8-10H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 46227580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).