[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

C12H22N2O5 — CID 118113449

IUPAC[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(8-15)6-4-5-7-13-10(16)17/h8-9,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyABDUDVNHKYDZOZ-VIFPVBQESA-N
MW274.32 g/mol
LogP1.52
Rot. Bonds7

About [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid

[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (PubChem CID 118113449) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
PubChem CID118113449
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(8-15)6-4-5-7-13-10(16)17/h8-9,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKeyABDUDVNHKYDZOZ-VIFPVBQESA-N
XLogP1.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
tert-butyl (7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 145043689
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
benzyl N-[(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 87844984
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] N-benzylcarbamate
CID 91291621
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
[(1R)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] formate
CID 176804186
tert-butyl N-[(2S)-1-[3-[4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propylamino]butylamino]propylamino]-1-oxopropan-2-yl]carbamate
CID 11006083

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid (CID 118113449) is [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is CC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)O.
What is the InChIKey of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
The InChIKey is ABDUDVNHKYDZOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(8-15)6-4-5-7-13-10(16)17/h8-9,13H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-/m0/s1.
What are the key properties of [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid?
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid has a molecular weight of 274.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 118113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).