(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

C7H13NO3S2 — CID 656604

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IUPAC(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(S)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyVUAFHZCUKUDDBC-BYPYZUCNSA-N
MW223.32 g/mol
LogP0.19
Rot. Bonds4

About (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 656604) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID656604
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC Name(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(S)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyVUAFHZCUKUDDBC-BYPYZUCNSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-Cysteine
CID 12035
Tiopronin
CID 5483
N-acetyl-L-methionine
CID 448580
L-Cysteinylglycine
CID 439498
N-Acetyl-DL-methionine
CID 6180
N-Acetyl-DL-cysteine
CID 581
N-acetyl-3-mercapto-DL-valine
CID 27372
N-acetyl-D-methionine
CID 6991987
N,N'-Diacetyl-L-cystine
CID 6995101
Cysteinylglycine disulfide
CID 22833544
N-Acetyl-D-cysteine
CID 94364
N-Monoacetylcystine
CID 12049111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid (CID 656604) is (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is CC(C)(S)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is VUAFHZCUKUDDBC-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1.
What are the key properties of (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 223.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).