(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid

C16H25NO3 — CID 53241285

IUPAC(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
SMILESCOc1cccc(CC[C@@H](C)C[C@H](CN)CC(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(8-14(11-17)10-16(18)19)6-7-13-4-3-5-15(9-13)20-2/h3-5,9,12,14H,6-8,10-11,17H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeySNRGQBQIBPMKAD-OCCSQVGLSA-N
MW279.38 g/mol
LogP2.70
Rot. Bonds9

About (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid

(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid (PubChem CID 53241285) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
PubChem CID53241285
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
SMILESCOc1cccc(CC[C@@H](C)C[C@H](CN)CC(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(8-14(11-17)10-16(18)19)6-7-13-4-3-5-15(9-13)20-2/h3-5,9,12,14H,6-8,10-11,17H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeySNRGQBQIBPMKAD-OCCSQVGLSA-N
XLogP2.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 53240994
2-methoxy-4-(3-methoxyphenyl)butan-1-amine
CID 105463202
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
2-(aminomethyl)-3-(3-methoxyphenyl)-N-propan-2-ylpropanamide
CID 62081174
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
CID 62827595
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115241881
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
4-(3-methoxyphenyl)-2-methylbutanal
CID 64664101

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid?
The IUPAC name of (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid (CID 53241285) is (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid.
What is the SMILES notation for (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid?
The canonical SMILES for (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid is COc1cccc(CC[C@@H](C)C[C@H](CN)CC(=O)O)c1.
What is the InChIKey of (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid?
The InChIKey is SNRGQBQIBPMKAD-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(8-14(11-17)10-16(18)19)6-7-13-4-3-5-15(9-13)20-2/h3-5,9,12,14H,6-8,10-11,17H2,1-2H3,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid?
(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid is sourced from PubChem (CID 53241285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).