methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate

C19H29N3O4 — CID 56827988

IUPACmethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CN(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-19(2,3)21-17(24)13-22(4)12-16(23)20-15(18(25)26-5)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyMTRFLTONZZFETJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.73
Rot. Bonds8

About methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 56827988) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
PubChem CID56827988
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CN(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N3O4/c1-19(2,3)21-17(24)13-22(4)12-16(23)20-15(18(25)26-5)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,20,23)(H,21,24)
InChIKeyMTRFLTONZZFETJ-UHFFFAOYSA-N
XLogP0.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1,2-diphenylethyl]acetamide
CID 8768418
methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate
CID 8635364
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-phenylpropanoate
CID 95401153
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate (CID 56827988) is methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CN(C)CC(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is MTRFLTONZZFETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)21-17(24)13-22(4)12-16(23)20-15(18(25)26-5)11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,20,23)(H,21,24).
What are the key properties of methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 363.46 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 56827988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).