2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane

C13H28N2O4 — CID 143611602

IUPAC2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C11H22N2O4.C2H6/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15;1-2/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15);1-2H3
InChIKeyXIEMFYUAHATMPX-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.12
Rot. Bonds6

About 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane

2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane (PubChem CID 143611602) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane.

Molecular Properties

Compound Name2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
PubChem CID143611602
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
SMILESCC.CC(C)(C)OC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C11H22N2O4.C2H6/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15;1-2/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15);1-2H3
InChIKeyXIEMFYUAHATMPX-UHFFFAOYSA-N
XLogP2.12
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane?
The IUPAC name of 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane (CID 143611602) is 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane.
What is the SMILES notation for 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane?
The canonical SMILES for 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane is CC.CC(C)(C)OC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane?
The InChIKey is XIEMFYUAHATMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4.C2H6/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15;1-2/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15);1-2H3.
What are the key properties of 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane?
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane has a molecular weight of 276.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane is sourced from PubChem (CID 143611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).