(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid

C20H25NO3 — CID 11759226

IUPAC(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
SMILESCC[C@H](O)[C@H](CC(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-2-19(22)18(13-20(23)24)21(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12,18-19,22H,2,13-15H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyMKTCDQPPHZBACN-OALUTQOASA-N
MW327.42 g/mol
LogP3.30
Rot. Bonds9

About (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid

(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid (PubChem CID 11759226) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
PubChem CID11759226
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
SMILESCC[C@H](O)[C@H](CC(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-2-19(22)18(13-20(23)24)21(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12,18-19,22H,2,13-15H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyMKTCDQPPHZBACN-OALUTQOASA-N
XLogP3.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
3-benzylpentanoic acid
CID 57185920
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid?
The IUPAC name of (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid (CID 11759226) is (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid.
What is the SMILES notation for (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid?
The canonical SMILES for (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid is CC[C@H](O)[C@H](CC(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid?
The InChIKey is MKTCDQPPHZBACN-OALUTQOASA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-19(22)18(13-20(23)24)21(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17/h3-12,18-19,22H,2,13-15H2,1H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid?
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid is sourced from PubChem (CID 11759226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).