(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid

C20H35NO7 — CID 54486528

IUPAC(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C20H35NO7/c1-4-5-6-7-8-9-10-11-12-13-14-21-19(24)17(27-15(2)22)18(20(25)26)28-16(3)23/h17-18H,4-14H2,1-3H3,(H,21,24)(H,25,26)/t17-,18-/m1/s1
InChIKeyXSRZGCHQPJDMDK-QZTJIDSGSA-N
MW401.50 g/mol
LogP2.97
Rot. Bonds16

About (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid

(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid (PubChem CID 54486528) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid
PubChem CID54486528
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C20H35NO7/c1-4-5-6-7-8-9-10-11-12-13-14-21-19(24)17(27-15(2)22)18(20(25)26)28-16(3)23/h17-18H,4-14H2,1-3H3,(H,21,24)(H,25,26)/t17-,18-/m1/s1
InChIKeyXSRZGCHQPJDMDK-QZTJIDSGSA-N
XLogP2.97
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid (CID 54486528) is (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid?
The InChIKey is XSRZGCHQPJDMDK-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H35NO7/c1-4-5-6-7-8-9-10-11-12-13-14-21-19(24)17(27-15(2)22)18(20(25)26)28-16(3)23/h17-18H,4-14H2,1-3H3,(H,21,24)(H,25,26)/t17-,18-/m1/s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid?
(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 401.50 g/mol, XLogP of 2.97, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 54486528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).