[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

C19H31F2N3O5 — CID 140611131

IUPAC[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](CC1(F)CCCC1)C(=O)NC1([C@H](O)C(N)=O)CC(F)C1
InChIInChI=1S/C19H31F2N3O5/c1-17(2,3)24-16(28)29-12(10-18(21)6-4-5-7-18)15(27)23-19(8-11(20)9-19)13(25)14(22)26/h11-13,25H,4-10H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t11?,12-,13+,19?/m0/s1
InChIKeyKIAZQULUNRBXLY-FNWIOWCISA-N
MW419.47 g/mol
LogP1.39
Rot. Bonds7

About [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate

[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 140611131) has the molecular formula C19H31F2N3O5 and a molecular weight of 419.47 g/mol. Its IUPAC name is [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID140611131
Molecular FormulaC19H31F2N3O5
Molecular Weight419.47 g/mol
Exact Mass419.22
IUPAC Name[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](CC1(F)CCCC1)C(=O)NC1([C@H](O)C(N)=O)CC(F)C1
InChIInChI=1S/C19H31F2N3O5/c1-17(2,3)24-16(28)29-12(10-18(21)6-4-5-7-18)15(27)23-19(8-11(20)9-19)13(25)14(22)26/h11-13,25H,4-10H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t11?,12-,13+,19?/m0/s1
InChIKeyKIAZQULUNRBXLY-FNWIOWCISA-N
XLogP1.39
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 140611131) is [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](CC1(F)CCCC1)C(=O)NC1([C@H](O)C(N)=O)CC(F)C1.
What is the InChIKey of [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is KIAZQULUNRBXLY-FNWIOWCISA-N. The full InChI is InChI=1S/C19H31F2N3O5/c1-17(2,3)24-16(28)29-12(10-18(21)6-4-5-7-18)15(27)23-19(8-11(20)9-19)13(25)14(22)26/h11-13,25H,4-10H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t11?,12-,13+,19?/m0/s1.
What are the key properties of [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate?
[(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 419.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[1-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3-fluorocyclobutyl]amino]-3-(1-fluorocyclopentyl)-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 140611131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).