(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid

C12H20N4O6S2 — CID 18661116

IUPAC(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)SN=O)C(C)(C)SN=O
InChIInChI=1S/C12H20N4O6S2/c1-6(17)13-7(11(2,3)23-15-21)9(18)14-8(10(19)20)12(4,5)24-16-22/h7-8H,1-5H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-/m1/s1
InChIKeyLQRZMDYUFVUEFS-HTQZYQBOSA-N
MW380.45 g/mol
LogP1.45
Rot. Bonds10

About (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid

(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 18661116) has the molecular formula C12H20N4O6S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID18661116
Molecular FormulaC12H20N4O6S2
Molecular Weight380.45 g/mol
Exact Mass380.08
IUPAC Name(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)SN=O)C(C)(C)SN=O
InChIInChI=1S/C12H20N4O6S2/c1-6(17)13-7(11(2,3)23-15-21)9(18)14-8(10(19)20)12(4,5)24-16-22/h7-8H,1-5H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-/m1/s1
InChIKeyLQRZMDYUFVUEFS-HTQZYQBOSA-N
XLogP1.45
TPSA154.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid (CID 18661116) is (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)SN=O)C(C)(C)SN=O.
What is the InChIKey of (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is LQRZMDYUFVUEFS-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H20N4O6S2/c1-6(17)13-7(11(2,3)23-15-21)9(18)14-8(10(19)20)12(4,5)24-16-22/h7-8H,1-5H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid?
(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 380.45 g/mol, XLogP of 1.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid is sourced from PubChem (CID 18661116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).