ethane;methyl (2S)-2-aminopent-4-enoate

C8H17NO2 — CID 143525314

IUPACethane;methyl (2S)-2-aminopent-4-enoate
SMILESC=CC[C@H](N)C(=O)OC.CC
InChIInChI=1S/C6H11NO2.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3,5H,1,4,7H2,2H3;1-2H3/t5-;/m0./s1
InChIKeySMHBUJXQLGJCBM-JEDNCBNOSA-N
MW159.23 g/mol
LogP1.09
Rot. Bonds3

About ethane;methyl (2S)-2-aminopent-4-enoate

ethane;methyl (2S)-2-aminopent-4-enoate (PubChem CID 143525314) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is ethane;methyl (2S)-2-aminopent-4-enoate.

Molecular Properties

Compound Nameethane;methyl (2S)-2-aminopent-4-enoate
PubChem CID143525314
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Nameethane;methyl (2S)-2-aminopent-4-enoate
SMILESC=CC[C@H](N)C(=O)OC.CC
InChIInChI=1S/C6H11NO2.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3,5H,1,4,7H2,2H3;1-2H3/t5-;/m0./s1
InChIKeySMHBUJXQLGJCBM-JEDNCBNOSA-N
XLogP1.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-aminopent-4-enoate
CID 10877146
3-amino-1-methoxyhex-5-en-2-one
CID 116606882
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
CID 161452637
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
4-amino-2-methylhepta-1,6-dien-3-one
CID 116606914
methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
3-amino-1-ethoxyhex-5-en-2-one
CID 116606832
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
2-amino-N-[(2S)-2-hydroxypropyl]pent-4-enamide
CID 107221169

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-2-aminopent-4-enoate?
The IUPAC name of ethane;methyl (2S)-2-aminopent-4-enoate (CID 143525314) is ethane;methyl (2S)-2-aminopent-4-enoate.
What is the SMILES notation for ethane;methyl (2S)-2-aminopent-4-enoate?
The canonical SMILES for ethane;methyl (2S)-2-aminopent-4-enoate is C=CC[C@H](N)C(=O)OC.CC.
What is the InChIKey of ethane;methyl (2S)-2-aminopent-4-enoate?
The InChIKey is SMHBUJXQLGJCBM-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO2.C2H6/c1-3-4-5(7)6(8)9-2;1-2/h3,5H,1,4,7H2,2H3;1-2H3/t5-;/m0./s1.
What are the key properties of ethane;methyl (2S)-2-aminopent-4-enoate?
ethane;methyl (2S)-2-aminopent-4-enoate has a molecular weight of 159.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-2-aminopent-4-enoate is sourced from PubChem (CID 143525314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).