ethyl (2S)-2-(aminomethyl)-4-methylpentanoate

C9H19NO2 — CID 94397761

IUPACethyl (2S)-2-(aminomethyl)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CN)CC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1
InChIKeyUMVDNWOVACQNFP-QMMMGPOBSA-N
MW173.26 g/mol
LogP1.17
Rot. Bonds5

About ethyl (2S)-2-(aminomethyl)-4-methylpentanoate

ethyl (2S)-2-(aminomethyl)-4-methylpentanoate (PubChem CID 94397761) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl (2S)-2-(aminomethyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(aminomethyl)-4-methylpentanoate
PubChem CID94397761
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl (2S)-2-(aminomethyl)-4-methylpentanoate
SMILESCCOC(=O)[C@H](CN)CC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1
InChIKeyUMVDNWOVACQNFP-QMMMGPOBSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-cyclopropylethyl 2-(aminomethyl)-4-methylpentanoate
CID 106202639
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
ethyl (2R,4S)-4-(2-methoxyethoxymethoxy)-6-methyl-2-(2-methylpropyl)heptanoate
CID 100981042
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
2-methylpropyl 2-(aminomethyl)butanoate
CID 65220185
4-(aminomethyl)-2,7-dimethylnonan-5-one
CID 116597857
dipropyl 2,6-bis(2-methylpropyl)-4-oxoheptanedioate
CID 90839477

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(aminomethyl)-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(aminomethyl)-4-methylpentanoate (CID 94397761) is ethyl (2S)-2-(aminomethyl)-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(aminomethyl)-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(aminomethyl)-4-methylpentanoate is CCOC(=O)[C@H](CN)CC(C)C.
What is the InChIKey of ethyl (2S)-2-(aminomethyl)-4-methylpentanoate?
The InChIKey is UMVDNWOVACQNFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-12-9(11)8(6-10)5-7(2)3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-(aminomethyl)-4-methylpentanoate?
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate has a molecular weight of 173.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(aminomethyl)-4-methylpentanoate is sourced from PubChem (CID 94397761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).