(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid

C7H12N2O5S2 — CID 15487954

IUPAC(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H12N2O5S2/c10-5(11)3(1-15)8-7(14)9-4(2-16)6(12)13/h3-4,15-16H,1-2H2,(H,10,11)(H,12,13)(H2,8,9,14)/t3-,4-/m0/s1
InChIKeyCMNXLSISTFSFFL-IMJSIDKUSA-N
MW268.32 g/mol
LogP-0.95
Rot. Bonds6

About (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid

(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid (PubChem CID 15487954) has the molecular formula C7H12N2O5S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid
PubChem CID15487954
Molecular FormulaC7H12N2O5S2
Molecular Weight268.32 g/mol
Exact Mass268.02
IUPAC Name(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](CS)C(=O)O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H12N2O5S2/c10-5(11)3(1-15)8-7(14)9-4(2-16)6(12)13/h3-4,15-16H,1-2H2,(H,10,11)(H,12,13)(H2,8,9,14)/t3-,4-/m0/s1
InChIKeyCMNXLSISTFSFFL-IMJSIDKUSA-N
XLogP-0.95
TPSA115.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid (CID 15487954) is (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid is O=C(N[C@@H](CS)C(=O)O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid?
The InChIKey is CMNXLSISTFSFFL-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12N2O5S2/c10-5(11)3(1-15)8-7(14)9-4(2-16)6(12)13/h3-4,15-16H,1-2H2,(H,10,11)(H,12,13)(H2,8,9,14)/t3-,4-/m0/s1.
What are the key properties of (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid?
(2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid has a molecular weight of 268.32 g/mol, XLogP of -0.95, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 15487954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).