(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid

C22H29NO3 — CID 10066799

IUPAC(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@@H]([C@@H](O)CC(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-17(2)13-20(21(24)14-22(25)26)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21,24H,13-16H2,1-2H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyNEBJOGJHJLTRMV-SFTDATJTSA-N
MW355.48 g/mol
LogP3.94
Rot. Bonds10

About (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid (PubChem CID 10066799) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid
PubChem CID10066799
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@@H]([C@@H](O)CC(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-17(2)13-20(21(24)14-22(25)26)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21,24H,13-16H2,1-2H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyNEBJOGJHJLTRMV-SFTDATJTSA-N
XLogP3.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid (CID 10066799) is (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid is CC(C)C[C@@H]([C@@H](O)CC(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid?
The InChIKey is NEBJOGJHJLTRMV-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(2)13-20(21(24)14-22(25)26)23(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,17,20-21,24H,13-16H2,1-2H3,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dibenzylamino)-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 10066799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).