tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate

C11H21N3O4 — CID 91979596

IUPACtert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-9(16)6-14-10(17)7(12)4-5-8(13)15/h7H,4-6,12H2,1-3H3,(H2,13,15)(H,14,17)/t7-/m0/s1
InChIKeyGDIGMJCTWRSSNO-ZETCQYMHSA-N
MW259.31 g/mol
LogP-0.96
Rot. Bonds6

About tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate

tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate (PubChem CID 91979596) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate
PubChem CID91979596
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nametert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C11H21N3O4/c1-11(2,3)18-9(16)6-14-10(17)7(12)4-5-8(13)15/h7H,4-6,12H2,1-3H3,(H2,13,15)(H,14,17)/t7-/m0/s1
InChIKeyGDIGMJCTWRSSNO-ZETCQYMHSA-N
XLogP-0.96
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-amino-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 175504926
tert-butyl (4S)-4-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
CID 22845505
tert-butyl (4S)-5-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoate
CID 11082864
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 25062155
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
2-amino-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 143230399
(2S)-2-amino-N-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 24887233
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate (CID 91979596) is tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@@H](N)CCC(N)=O.
What is the InChIKey of tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate?
The InChIKey is GDIGMJCTWRSSNO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-11(2,3)18-9(16)6-14-10(17)7(12)4-5-8(13)15/h7H,4-6,12H2,1-3H3,(H2,13,15)(H,14,17)/t7-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate has a molecular weight of 259.31 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate is sourced from PubChem (CID 91979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).