benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate

C18H29N3O3 — CID 67989747

IUPACbenzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
SMILESCN(C)CCN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C18H29N3O3/c1-19(2)11-12-21(5)18(23)16(20(3)4)13-17(22)24-14-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1
InChIKeyDADIBMWCAUIVIG-INIZCTEOSA-N
MW335.45 g/mol
LogP1.07
Rot. Bonds9

About benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate

benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate (PubChem CID 67989747) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
PubChem CID67989747
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namebenzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
SMILESCN(C)CCN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C18H29N3O3/c1-19(2)11-12-21(5)18(23)16(20(3)4)13-17(22)24-14-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1
InChIKeyDADIBMWCAUIVIG-INIZCTEOSA-N
XLogP1.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
CID 59917292
benzyl 5-(dimethylamino)pentanoate
CID 66632292
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate
CID 114274937
benzyl propanoate;hydrochloride
CID 140986165
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-acetyl-5-oxohexanoate
CID 90944680

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate (CID 67989747) is benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate is CN(C)CCN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)N(C)C.
What is the InChIKey of benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate?
The InChIKey is DADIBMWCAUIVIG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-19(2)11-12-21(5)18(23)16(20(3)4)13-17(22)24-14-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate?
benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate has a molecular weight of 335.45 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 67989747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).