benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate

C18H25N3O3 — CID 114274709

IUPACbenzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(CCC#N)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O3/c1-14(2)12-21(10-6-9-19)18(23)16(20)11-17(22)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,10-13,20H2,1-2H3/t16-/m0/s1
InChIKeyLQRQHAFHKBNGFJ-INIZCTEOSA-N
MW331.42 g/mol
LogP1.85
Rot. Bonds9

About benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate

benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate (PubChem CID 114274709) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate
PubChem CID114274709
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namebenzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(CCC#N)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H25N3O3/c1-14(2)12-21(10-6-9-19)18(23)16(20)11-17(22)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,10-13,20H2,1-2H3/t16-/m0/s1
InChIKeyLQRQHAFHKBNGFJ-INIZCTEOSA-N
XLogP1.85
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)butanediamide
CID 54873716
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
(2R)-2-amino-N,N-bis(2-cyanoethyl)-4-methylpentanamide
CID 93376202
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-methylsulfonylbutanamide
CID 54873679
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-phenoxyacetamide
CID 60654576
benzyl 3-cyanopropanoate
CID 14568318
(2S)-2-amino-N-(2-cyanoethyl)-3-methyl-N-(2-methylpropyl)pentanamide
CID 61174632
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl 3-amino-3-cyanopropanoate
CID 77260012

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate (CID 114274709) is benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate is CC(C)CN(CCC#N)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate?
The InChIKey is LQRQHAFHKBNGFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(2)12-21(10-6-9-19)18(23)16(20)11-17(22)24-13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,10-13,20H2,1-2H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate has a molecular weight of 331.42 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 114274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).