tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate

C20H27N3O5 — CID 110315270

IUPACtert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-13(21-19(27)28-20(2,3)4)12-22(5)16(24)10-11-23-17(25)14-8-6-7-9-15(14)18(23)26/h6-9,13H,10-12H2,1-5H3,(H,21,27)/t13-/m0/s1
InChIKeyAVRUPDIVUQOBKA-ZDUSSCGKSA-N
MW389.45 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate (PubChem CID 110315270) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
PubChem CID110315270
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
SMILESC[C@@H](CN(C)C(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-13(21-19(27)28-20(2,3)4)12-22(5)16(24)10-11-23-17(25)14-8-6-7-9-15(14)18(23)26/h6-9,13H,10-12H2,1-5H3,(H,21,27)/t13-/m0/s1
InChIKeyAVRUPDIVUQOBKA-ZDUSSCGKSA-N
XLogP2.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 9193681
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715
tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 11599501
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119199928
tert-butyl N-[(2S)-1-[(4-tert-butylbenzoyl)-methylamino]propan-2-yl]carbamate
CID 110315248
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate (CID 110315270) is tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate is C[C@@H](CN(C)C(=O)CCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate?
The InChIKey is AVRUPDIVUQOBKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(21-19(27)28-20(2,3)4)12-22(5)16(24)10-11-23-17(25)14-8-6-7-9-15(14)18(23)26/h6-9,13H,10-12H2,1-5H3,(H,21,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate has a molecular weight of 389.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 110315270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).