(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C15H29NO7 — CID 11131463

IUPAC(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@@H](OCOCCOC)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7/c1-6-12(22-10-21-8-7-20-5)11(9-13(17)18)16-14(19)23-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,19)(H,17,18)/t11-,12+/m0/s1
InChIKeyLHWGLYNIFKZSHQ-NWDGAFQWSA-N
MW335.40 g/mol
LogP1.77
Rot. Bonds11

About (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 11131463) has the molecular formula C15H29NO7 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID11131463
Molecular FormulaC15H29NO7
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@@H](OCOCCOC)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7/c1-6-12(22-10-21-8-7-20-5)11(9-13(17)18)16-14(19)23-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,19)(H,17,18)/t11-,12+/m0/s1
InChIKeyLHWGLYNIFKZSHQ-NWDGAFQWSA-N
XLogP1.77
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-(2-methoxyethoxymethoxy)pentan-2-yl]carbamate
CID 15458662
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
tert-butyl N-[(2R,3R)-3-amino-1-methoxybutan-2-yl]carbamate
CID 131733528
tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate
CID 57385689
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(3R,4S)-3-amino-5-(ethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 18607786
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 11131463) is (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC[C@@H](OCOCCOC)[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is LHWGLYNIFKZSHQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H29NO7/c1-6-12(22-10-21-8-7-20-5)11(9-13(17)18)16-14(19)23-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,19)(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 11131463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).