(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C11H20N2O4S — CID 175709227

IUPAC(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-4-6(2)9(12-7(3)14)10(15)13-8(5-18)11(16)17/h6,8-9,18H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t6-,8-,9-/m0/s1
InChIKeyRCMNWLJUYCMVLD-XVYDVKMFSA-N
MW276.36 g/mol
LogP0.04
Rot. Bonds7

About (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175709227) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID175709227
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-4-6(2)9(12-7(3)14)10(15)13-8(5-18)11(16)17/h6,8-9,18H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t6-,8-,9-/m0/s1
InChIKeyRCMNWLJUYCMVLD-XVYDVKMFSA-N
XLogP0.04
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250281
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454462
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18484931
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18236358
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 19941839
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18744881
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250101
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18233558
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18488368
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488859
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18222853

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 175709227) is (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RCMNWLJUYCMVLD-XVYDVKMFSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-6(2)9(12-7(3)14)10(15)13-8(5-18)11(16)17/h6,8-9,18H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t6-,8-,9-/m0/s1.
What are the key properties of (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175709227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).