2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid

C18H24N2O9 — CID 91172214

IUPAC2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid
SMILESCOC(=O)N[C@@H](OC(=O)c1cccc(CO[N+](=O)[O-])c1)C(CCC(C)C)C(=O)O
InChIInChI=1S/C18H24N2O9/c1-11(2)7-8-14(16(21)22)15(19-18(24)27-3)29-17(23)13-6-4-5-12(9-13)10-28-20(25)26/h4-6,9,11,14-15H,7-8,10H2,1-3H3,(H,19,24)(H,21,22)/t14?,15-/m0/s1
InChIKeySXOZJSFOXFYUTQ-LOACHALJSA-N
MW412.40 g/mol
LogP2.37
Rot. Bonds11

About 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid

2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid (PubChem CID 91172214) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid
PubChem CID91172214
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid
SMILESCOC(=O)N[C@@H](OC(=O)c1cccc(CO[N+](=O)[O-])c1)C(CCC(C)C)C(=O)O
InChIInChI=1S/C18H24N2O9/c1-11(2)7-8-14(16(21)22)15(19-18(24)27-3)29-17(23)13-6-4-5-12(9-13)10-28-20(25)26/h4-6,9,11,14-15H,7-8,10H2,1-3H3,(H,19,24)(H,21,22)/t14?,15-/m0/s1
InChIKeySXOZJSFOXFYUTQ-LOACHALJSA-N
XLogP2.37
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.37
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 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-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

5-methyl-3-[[[3-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]hexanoic acid
CID 10341588
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
methyl 3-[(4-methylpentanoylamino)methyl]benzoate
CID 144669400
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid?
The IUPAC name of 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid (CID 91172214) is 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid.
What is the SMILES notation for 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid?
The canonical SMILES for 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid is COC(=O)N[C@@H](OC(=O)c1cccc(CO[N+](=O)[O-])c1)C(CCC(C)C)C(=O)O.
What is the InChIKey of 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid?
The InChIKey is SXOZJSFOXFYUTQ-LOACHALJSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-11(2)7-8-14(16(21)22)15(19-18(24)27-3)29-17(23)13-6-4-5-12(9-13)10-28-20(25)26/h4-6,9,11,14-15H,7-8,10H2,1-3H3,(H,19,24)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid?
2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid has a molecular weight of 412.40 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(methoxycarbonylamino)-[3-(nitrooxymethyl)benzoyl]oxymethyl]-5-methylhexanoic acid is sourced from PubChem (CID 91172214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).