tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C17H31N3O5 — CID 6610324

IUPACtert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C17H31N3O5/c1-10(2)12(9-21)19-15(23)14(11(3)4)20-13(22)8-18-16(24)25-17(5,6)7/h9-12,14H,8H2,1-7H3,(H,18,24)(H,19,23)(H,20,22)/t12-,14+/m1/s1
InChIKeyXNZHJADQXXCSFV-OCCSQVGLSA-N
MW357.45 g/mol
LogP0.99
Rot. Bonds8

About tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 6610324) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID6610324
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C)C
InChIInChI=1S/C17H31N3O5/c1-10(2)12(9-21)19-15(23)14(11(3)4)20-13(22)8-18-16(24)25-17(5,6)7/h9-12,14H,8H2,1-7H3,(H,18,24)(H,19,23)(H,20,22)/t12-,14+/m1/s1
InChIKeyXNZHJADQXXCSFV-OCCSQVGLSA-N
XLogP0.99
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 6610324) is tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is XNZHJADQXXCSFV-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-10(2)12(9-21)19-15(23)14(11(3)4)20-13(22)8-18-16(24)25-17(5,6)7/h9-12,14H,8H2,1-7H3,(H,18,24)(H,19,23)(H,20,22)/t12-,14+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 6610324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).