(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid

C15H22N2O5 — CID 57080171

IUPAC(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
SMILESCC(CCOc1ccc([N+](=O)[O-])cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22N2O5/c1-11(8-12(10-16)9-15(18)19)6-7-22-14-4-2-13(3-5-14)17(20)21/h2-5,11-12H,6-10,16H2,1H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyZTSGAKHFFATMAK-KIYNQFGBSA-N
MW310.35 g/mol
LogP2.44
Rot. Bonds10

About (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid

(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid (PubChem CID 57080171) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
PubChem CID57080171
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
SMILESCC(CCOc1ccc([N+](=O)[O-])cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22N2O5/c1-11(8-12(10-16)9-15(18)19)6-7-22-14-4-2-13(3-5-14)17(20)21/h2-5,11-12H,6-10,16H2,1H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyZTSGAKHFFATMAK-KIYNQFGBSA-N
XLogP2.44
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
CID 151939867
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
3-hydroxy-5-(4-nitrophenoxy)pentanoic acid
CID 18767504
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
[4-(3-methylbutoxy)phenyl]-(4-nitrophenyl)diazene
CID 177395808
3-(4-nitrophenoxy)propanoate
CID 6993075
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid (CID 57080171) is (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid is CC(CCOc1ccc([N+](=O)[O-])cc1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid?
The InChIKey is ZTSGAKHFFATMAK-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-11(8-12(10-16)9-15(18)19)6-7-22-14-4-2-13(3-5-14)17(20)21/h2-5,11-12H,6-10,16H2,1H3,(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid?
(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid is sourced from PubChem (CID 57080171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).