(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid

C15H26N2O9 — CID 87367836

IUPAC(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C15H26N2O9/c1-10(2)7-12(8-13(18)19)9-16-15(21)26-11(3)25-14(20)5-4-6-24-17(22)23/h10-12H,4-9H2,1-3H3,(H,16,21)(H,18,19)/t11?,12-/m0/s1
InChIKeyRLPWJINJFNMXBM-KIYNQFGBSA-N
MW378.38 g/mol
LogP1.73
Rot. Bonds13

About (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid

(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid (PubChem CID 87367836) has the molecular formula C15H26N2O9 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
PubChem CID87367836
Molecular FormulaC15H26N2O9
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C15H26N2O9/c1-10(2)7-12(8-13(18)19)9-16-15(21)26-11(3)25-14(20)5-4-6-24-17(22)23/h10-12H,4-9H2,1-3H3,(H,16,21)(H,18,19)/t11?,12-/m0/s1
InChIKeyRLPWJINJFNMXBM-KIYNQFGBSA-N
XLogP1.73
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(3S)-3-[[1-[2-[(2S)-2-(dihydroxyamino)oxy-3-methoxypropoxy]acetyl]oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 88913236
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(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
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid (CID 87367836) is (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-])CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
The InChIKey is RLPWJINJFNMXBM-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H26N2O9/c1-10(2)7-12(8-13(18)19)9-16-15(21)26-11(3)25-14(20)5-4-6-24-17(22)23/h10-12H,4-9H2,1-3H3,(H,16,21)(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid has a molecular weight of 378.38 g/mol, XLogP of 1.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 87367836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).