(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate

C13H27NO4 — CID 160547698

IUPAC(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
SMILESCCOC(C)=O.CC[C@@H](C)C[C@H](CN)CC(=O)O
InChIInChI=1S/C9H19NO2.C4H8O2/c1-3-7(2)4-8(6-10)5-9(11)12;1-3-6-4(2)5/h7-8H,3-6,10H2,1-2H3,(H,11,12);3H2,1-2H3/t7-,8+;/m1./s1
InChIKeyQXQLTVGTRCKPAI-WLYNEOFISA-N
MW261.36 g/mol
LogP2.04
Rot. Bonds7

About (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate

(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate (PubChem CID 160547698) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate.

Molecular Properties

Compound Name(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
PubChem CID160547698
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
SMILESCCOC(C)=O.CC[C@@H](C)C[C@H](CN)CC(=O)O
InChIInChI=1S/C9H19NO2.C4H8O2/c1-3-7(2)4-8(6-10)5-9(11)12;1-3-6-4(2)5/h7-8H,3-6,10H2,1-2H3,(H,11,12);3H2,1-2H3/t7-,8+;/m1./s1
InChIKeyQXQLTVGTRCKPAI-WLYNEOFISA-N
XLogP2.04
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836
(3S)-3-(aminomethyl)-6-(fluoromethoxy)-5-methylhexanoic acid
CID 57144056
(Z,3S)-3-(aminomethyl)-5-methyldec-7-enoic acid
CID 87482547
acetic acid;butan-2-ol;ethyl acetate
CID 174593363
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
bis(butan-2-ol);ethyl acetate
CID 139558654
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
3-(acetamidomethyl)-5-methylheptanoic acid
CID 11333384
ethyl acetate;bis(propan-2-ol)
CID 87186921

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate?
The IUPAC name of (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate (CID 160547698) is (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate.
What is the SMILES notation for (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate?
The canonical SMILES for (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate is CCOC(C)=O.CC[C@@H](C)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate?
The InChIKey is QXQLTVGTRCKPAI-WLYNEOFISA-N. The full InChI is InChI=1S/C9H19NO2.C4H8O2/c1-3-7(2)4-8(6-10)5-9(11)12;1-3-6-4(2)5/h7-8H,3-6,10H2,1-2H3,(H,11,12);3H2,1-2H3/t7-,8+;/m1./s1.
What are the key properties of (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate?
(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate has a molecular weight of 261.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate is sourced from PubChem (CID 160547698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).