benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate

C18H27N3O4 — CID 114274937

IUPACbenzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate
SMILESCC(C)CNC(=O)CN(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-13(2)10-20-16(22)11-21(3)18(24)15(19)9-17(23)25-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12,19H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyISOLJDINQCLQJA-HNNXBMFYSA-N
MW349.43 g/mol
LogP0.68
Rot. Bonds9

About benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate

benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 114274937) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID114274937
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namebenzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate
SMILESCC(C)CNC(=O)CN(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-13(2)10-20-16(22)11-21(3)18(24)15(19)9-17(23)25-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12,19H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyISOLJDINQCLQJA-HNNXBMFYSA-N
XLogP0.68
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-2-phenylacetamide
CID 104898372
(2R)-2-amino-N-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]pentanamide
CID 107570541
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl 4-(2-methylpropylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 56983510
benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
CID 67989747
(2S)-2-amino-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272094
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S)-3-amino-4-[2-cyanoethyl(2-methylpropyl)amino]-4-oxobutanoate
CID 114274709
benzyl (3S)-3-amino-4-(methylamino)-4-sulfanylidenebutanoate
CID 88908893
2-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-phenylbutanamide
CID 114925251
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate (CID 114274937) is benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate is CC(C)CNC(=O)CN(C)C(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is ISOLJDINQCLQJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(2)10-20-16(22)11-21(3)18(24)15(19)9-17(23)25-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12,19H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 349.43 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 114274937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).