(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid

C6H11N3O6S2 — CID 175872208

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid
SMILESN[C@H](C(=O)O)C(SSC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O6S2/c7-2(5(10)11)1-16-17-4(9(14)15)3(8)6(12)13/h2-4H,1,7-8H2,(H,10,11)(H,12,13)/t2-,3-,4?/m0/s1
InChIKeyTVEMVMULKAMAKX-LPGMDIISSA-N
MW285.30 g/mol
LogP-1.21
Rot. Bonds8

About (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid (PubChem CID 175872208) has the molecular formula C6H11N3O6S2 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid
PubChem CID175872208
Molecular FormulaC6H11N3O6S2
Molecular Weight285.30 g/mol
Exact Mass285.01
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid
SMILESN[C@H](C(=O)O)C(SSC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O6S2/c7-2(5(10)11)1-16-17-4(9(14)15)3(8)6(12)13/h2-4H,1,7-8H2,(H,10,11)(H,12,13)/t2-,3-,4?/m0/s1
InChIKeyTVEMVMULKAMAKX-LPGMDIISSA-N
XLogP-1.21
TPSA169.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid (CID 175872208) is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid is N[C@H](C(=O)O)C(SSC[C@H](N)C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid?
The InChIKey is TVEMVMULKAMAKX-LPGMDIISSA-N. The full InChI is InChI=1S/C6H11N3O6S2/c7-2(5(10)11)1-16-17-4(9(14)15)3(8)6(12)13/h2-4H,1,7-8H2,(H,10,11)(H,12,13)/t2-,3-,4?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid?
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid is sourced from PubChem (CID 175872208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).