(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid

C16H28N2O9 — CID 87368026

IUPAC(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)CN(C=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C16H28N2O9/c1-11(2)6-13(7-14(20)21)8-17(10-19)27-12(3)26-15(22)16(4,5)9-25-18(23)24/h10-13H,6-9H2,1-5H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyBFCLMDKIJGTLBU-ABLWVSNPSA-N
MW392.41 g/mol
LogP1.64
Rot. Bonds14

About (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid (PubChem CID 87368026) has the molecular formula C16H28N2O9 and a molecular weight of 392.41 g/mol. Its IUPAC name is (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid
PubChem CID87368026
Molecular FormulaC16H28N2O9
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)CN(C=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C16H28N2O9/c1-11(2)6-13(7-14(20)21)8-17(10-19)27-12(3)26-15(22)16(4,5)9-25-18(23)24/h10-13H,6-9H2,1-5H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyBFCLMDKIJGTLBU-ABLWVSNPSA-N
XLogP1.64
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)
CID 122452813
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
CID 103079354
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
3-(2-methylpropyl)hexanedioic acid
CID 141433845
3-methyl-4,4,4-trinitrobutanoic acid
CID 15312446

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid (CID 87368026) is (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)CN(C=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-].
What is the InChIKey of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid?
The InChIKey is BFCLMDKIJGTLBU-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H28N2O9/c1-11(2)6-13(7-14(20)21)8-17(10-19)27-12(3)26-15(22)16(4,5)9-25-18(23)24/h10-13H,6-9H2,1-5H3,(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 87368026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).