ethyl (4S)-4-amino-5-methylhexanoate

C9H19NO2 — CID 155920881

IUPACethyl (4S)-4-amino-5-methylhexanoate
SMILESCCOC(=O)CC[C@H](N)C(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)6-5-8(10)7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1
InChIKeyPBDRGNYDMSWKGQ-QMMMGPOBSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds5

About ethyl (4S)-4-amino-5-methylhexanoate

ethyl (4S)-4-amino-5-methylhexanoate (PubChem CID 155920881) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl (4S)-4-amino-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (4S)-4-amino-5-methylhexanoate
PubChem CID155920881
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl (4S)-4-amino-5-methylhexanoate
SMILESCCOC(=O)CC[C@H](N)C(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)6-5-8(10)7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1
InChIKeyPBDRGNYDMSWKGQ-QMMMGPOBSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
tert-Butyl (3R)-3-amino-5-methyl-hexanoate
CID 2733825
Ethyl 3-amino-5-methylhexanoate hydrochloride
CID 18321690
propyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 122163590
methyl (3S)-3-amino-5-methylhexanoate hydrochloride
CID 137698660
ethyl (3S)-3-amino-3-cyclopropylpropanoate hydrochloride
CID 137951857
(R)-ethyl 3-amino-3-cyclopropylpropanoate hydrochloride
CID 137951915
(1R,3S)-ethyl 3-aminocyclohexanecarboxylate
CID 12636188
Methyl 3-(aminomethyl)-5-methylhexanoate
CID 65494768
Methyl 3-amino-5-methylhexanoate hydrochloride
CID 71307027
methyl (3R)-3-amino-5-methylhexanoate hydrochloride
CID 137952261

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-amino-5-methylhexanoate?
The IUPAC name of ethyl (4S)-4-amino-5-methylhexanoate (CID 155920881) is ethyl (4S)-4-amino-5-methylhexanoate.
What is the SMILES notation for ethyl (4S)-4-amino-5-methylhexanoate?
The canonical SMILES for ethyl (4S)-4-amino-5-methylhexanoate is CCOC(=O)CC[C@H](N)C(C)C.
What is the InChIKey of ethyl (4S)-4-amino-5-methylhexanoate?
The InChIKey is PBDRGNYDMSWKGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-12-9(11)6-5-8(10)7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (4S)-4-amino-5-methylhexanoate?
ethyl (4S)-4-amino-5-methylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-amino-5-methylhexanoate is sourced from PubChem (CID 155920881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).