methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate

C22H29NO3 — CID 134934692

IUPACmethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-17(20(24)22(2,3)21(25)26-4)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20,24H,15-16H2,1-4H3/t17-,20+/m0/s1
InChIKeyOBSOMJAHBSBGQR-FXAWDEMLSA-N
MW355.48 g/mol
LogP3.64
Rot. Bonds8

About methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate

methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate (PubChem CID 134934692) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
PubChem CID134934692
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO3/c1-17(20(24)22(2,3)21(25)26-4)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20,24H,15-16H2,1-4H3/t17-,20+/m0/s1
InChIKeyOBSOMJAHBSBGQR-FXAWDEMLSA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-Dibenzyl-L-serine methyl ester
CID 16217031
N,N-dibenzylleucine
CID 3471489
(4-Benzylmorpholin-2-yl)acetic acid
CID 4163696
2-(4-Benzylmorpholin-2-yl)acetic acid hydrochloride
CID 53534937
Ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
CID 90725527
2-(Dibenzylamino)butane-1,3-diol
CID 344942
(2S)-2-(dibenzylamino)-4-methylpentanoic acid
CID 824375
N,N-Bis(phenylmethyl)-L-serine
CID 11055238
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
N,N-Dibenzyl-DL-norvaline
CID 21888525
(2S)-2-(dibenzylamino)-3-methoxypropanoic acid
CID 44816492
Ethyl 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)acetate
CID 141103109

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate?
The IUPAC name of methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate (CID 134934692) is methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate.
What is the SMILES notation for methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate?
The canonical SMILES for methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate is COC(=O)C(C)(C)[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate?
The InChIKey is OBSOMJAHBSBGQR-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(20(24)22(2,3)21(25)26-4)23(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,17,20,24H,15-16H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate?
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate has a molecular weight of 355.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-2,2-dimethylpentanoate is sourced from PubChem (CID 134934692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).