(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid

C11H20N2O4S — CID 61154651

IUPAC(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-7(2)5-8(11(16)17)13-10(15)3-4-18-6-9(12)14/h7-8H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyWUHZMDNFPPMNLO-QMMMGPOBSA-N
MW276.36 g/mol
LogP0.21
Rot. Bonds9

About (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid

(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 61154651) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID61154651
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCSCC(N)=O)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-7(2)5-8(11(16)17)13-10(15)3-4-18-6-9(12)14/h7-8H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyWUHZMDNFPPMNLO-QMMMGPOBSA-N
XLogP0.21
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid (CID 61154651) is (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCSCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is WUHZMDNFPPMNLO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-7(2)5-8(11(16)17)13-10(15)3-4-18-6-9(12)14/h7-8H,3-6H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61154651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).