tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate

C19H29N3O5 — CID 91410216

IUPACtert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
SMILESCNCC(=O)N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-17(24)15(21-16(23)12-20-4)11-13-7-9-14(10-8-13)26-18(25)22(5)6/h7-10,15,20H,11-12H2,1-6H3,(H,21,23)/t15-/m0/s1
InChIKeyKTKWZTANDGNMMF-HNNXBMFYSA-N
MW379.46 g/mol
LogP1.34
Rot. Bonds7

About tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate (PubChem CID 91410216) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
PubChem CID91410216
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
SMILESCNCC(=O)N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-17(24)15(21-16(23)12-20-4)11-13-7-9-14(10-8-13)26-18(25)22(5)6/h7-10,15,20H,11-12H2,1-6H3,(H,21,23)/t15-/m0/s1
InChIKeyKTKWZTANDGNMMF-HNNXBMFYSA-N
XLogP1.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 90830011
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanoate
CID 67263068
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-prop-2-enylpyrimidin-4-yl)amino]propanoate
CID 18337302
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 12043822
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]propanoate
CID 10257862
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate (CID 91410216) is tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate is CNCC(=O)N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate?
The InChIKey is KTKWZTANDGNMMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)27-17(24)15(21-16(23)12-20-4)11-13-7-9-14(10-8-13)26-18(25)22(5)6/h7-10,15,20H,11-12H2,1-6H3,(H,21,23)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate?
tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate has a molecular weight of 379.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate is sourced from PubChem (CID 91410216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).