tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate

C14H29N3O3 — CID 164575019

IUPACtert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN
InChIInChI=1S/C14H29N3O3/c1-14(2,3)20-13(19)11(7-4-5-9-15)17-12(18)8-6-10-16/h11H,4-10,15-16H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyOXKJWSWNIXYKME-NSHDSACASA-N
MW287.40 g/mol
LogP0.68
Rot. Bonds9

About tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate

tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate (PubChem CID 164575019) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
PubChem CID164575019
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Nametert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN
InChIInChI=1S/C14H29N3O3/c1-14(2,3)20-13(19)11(7-4-5-9-15)17-12(18)8-6-10-16/h11H,4-10,15-16H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyOXKJWSWNIXYKME-NSHDSACASA-N
XLogP0.68
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate (CID 164575019) is tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)CCCN.
What is the InChIKey of tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate?
The InChIKey is OXKJWSWNIXYKME-NSHDSACASA-N. The full InChI is InChI=1S/C14H29N3O3/c1-14(2,3)20-13(19)11(7-4-5-9-15)17-12(18)8-6-10-16/h11H,4-10,15-16H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate?
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate has a molecular weight of 287.40 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate is sourced from PubChem (CID 164575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).