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

C16H28N2O9 — CID 53373179

IUPAC(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C16H28N2O9/c1-10(2)6-12(7-13(19)20)8-17-15(22)27-11(3)26-14(21)16(4,5)9-25-18(23)24/h10-12H,6-9H2,1-5H3,(H,17,22)(H,19,20)/t11?,12-/m0/s1
InChIKeyBZTVIWBDCOSKLB-KIYNQFGBSA-N
MW392.41 g/mol
LogP1.97
Rot. Bonds12

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

(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 53373179) 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)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID53373179
Molecular FormulaC16H28N2O9
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C16H28N2O9/c1-10(2)6-12(7-13(19)20)8-17-15(22)27-11(3)26-14(21)16(4,5)9-25-18(23)24/h10-12H,6-9H2,1-5H3,(H,17,22)(H,19,20)/t11?,12-/m0/s1
InChIKeyBZTVIWBDCOSKLB-KIYNQFGBSA-N
XLogP1.97
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxy-formylamino]methyl]-5-methylhexanoic acid
CID 87368026
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 88913236
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
CID 10341588
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid (CID 53373179) is (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)OC(C)OC(=O)C(C)(C)CO[N+](=O)[O-])CC(=O)O.
What is the InChIKey of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is BZTVIWBDCOSKLB-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H28N2O9/c1-10(2)6-12(7-13(19)20)8-17-15(22)27-11(3)26-14(21)16(4,5)9-25-18(23)24/h10-12H,6-9H2,1-5H3,(H,17,22)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 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)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 53373179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).