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

C16H31NO5 — CID 54253888

IUPAC(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(20)13(18)14(19)16(21)22/h13-14,18-19H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyQYQZWTWWFULPSH-ZIAGYGMSSA-N
MW317.43 g/mol
LogP1.83
Rot. Bonds14

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

(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 54253888) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID54253888
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(20)13(18)14(19)16(21)22/h13-14,18-19H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyQYQZWTWWFULPSH-ZIAGYGMSSA-N
XLogP1.83
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid (CID 54253888) is (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid is CCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is QYQZWTWWFULPSH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(20)13(18)14(19)16(21)22/h13-14,18-19H,2-12H2,1H3,(H,17,20)(H,21,22)/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 317.43 g/mol, XLogP of 1.83, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 54253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).