(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C11H21NO5 — CID 10586563

IUPAC(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](O)C(=O)O
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h8,13H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNKQWPQYVVKUEPV-QMMMGPOBSA-N
MW247.29 g/mol
LogP1.13
Rot. Bonds6

About (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 10586563) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID10586563
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](O)C(=O)O
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h8,13H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyNKQWPQYVVKUEPV-QMMMGPOBSA-N
XLogP1.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.13
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

tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5S)-6-(cyclopropylamino)-5-hydroxy-6-oxohexyl]carbamate
CID 66786848
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 10586563) is (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is NKQWPQYVVKUEPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h8,13H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 10586563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).