tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate

C12H26N2O2 — CID 170555643

IUPACtert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate
SMILESCC[C@H](N)CN[C@@H](CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2/c1-6-9(13)8-14-10(7-2)11(15)16-12(3,4)5/h9-10,14H,6-8,13H2,1-5H3/t9-,10-/m0/s1
InChIKeyPDXJMMMACMOXCZ-UWVGGRQHSA-N
MW230.35 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate

tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate (PubChem CID 170555643) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate
PubChem CID170555643
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate
SMILESCC[C@H](N)CN[C@@H](CC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2/c1-6-9(13)8-14-10(7-2)11(15)16-12(3,4)5/h9-10,14H,6-8,13H2,1-5H3/t9-,10-/m0/s1
InChIKeyPDXJMMMACMOXCZ-UWVGGRQHSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl 2-acetamidobutanoate
CID 14390034
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
methyl 2-(2,2,3-trimethylbutylamino)butanoate
CID 107302680
3-aminopentyl tert-butyl carbonate
CID 174407601
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
N-(2-aminobutyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603389
(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate (CID 170555643) is tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate is CC[C@H](N)CN[C@@H](CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate?
The InChIKey is PDXJMMMACMOXCZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-6-9(13)8-14-10(7-2)11(15)16-12(3,4)5/h9-10,14H,6-8,13H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate?
tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate has a molecular weight of 230.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-aminobutyl]amino]butanoate is sourced from PubChem (CID 170555643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).