(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid

C13H24N2O5 — CID 131721921

IUPAC(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-5-6-7-9(11(17)18)15-10(16)8-14-12(19)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCKCWEWNUFYCDIQ-VIFPVBQESA-N
MW288.34 g/mol
LogP1.27
Rot. Bonds7

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid (PubChem CID 131721921) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
PubChem CID131721921
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-5-6-7-9(11(17)18)15-10(16)8-14-12(19)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCKCWEWNUFYCDIQ-VIFPVBQESA-N
XLogP1.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoic acid
CID 87902559
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
CID 163724094
CID 163724094
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid (CID 131721921) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid?
The InChIKey is CKCWEWNUFYCDIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24N2O5/c1-5-6-7-9(11(17)18)15-10(16)8-14-12(19)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 131721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).