(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one

C14H27NO3 — CID 161452637

IUPAC(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
SMILESC=CC[C@H](C)C(C)=O.C=CC[C@H](N)C(=O)O.CC
InChIInChI=1S/C7H12O.C5H9NO2.C2H6/c1-4-5-6(2)7(3)8;1-2-3-4(6)5(7)8;1-2/h4,6H,1,5H2,2-3H3;2,4H,1,3,6H2,(H,7,8);1-2H3/t6-;4-;/m00./s1
InChIKeyWASSNEPCBPRWBW-JQFBFHSRSA-N
MW257.37 g/mol
LogP2.79
Rot. Bonds6

About (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one

(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one (PubChem CID 161452637) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
PubChem CID161452637
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
SMILESC=CC[C@H](C)C(C)=O.C=CC[C@H](N)C(=O)O.CC
InChIInChI=1S/C7H12O.C5H9NO2.C2H6/c1-4-5-6(2)7(3)8;1-2-3-4(6)5(7)8;1-2/h4,6H,1,5H2,2-3H3;2,4H,1,3,6H2,(H,7,8);1-2H3/t6-;4-;/m00./s1
InChIKeyWASSNEPCBPRWBW-JQFBFHSRSA-N
XLogP2.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminopent-4-enoic acid;cyclohexane
CID 174929503
4-amino-2-methylhepta-1,6-dien-3-one
CID 116606914
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
methyl 2-aminopent-4-enoate
CID 10877146
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
CID 11031649
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
3-amino-1-methoxyhex-5-en-2-one
CID 116606882
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
(2R)-2-(2-aminopent-4-enoylamino)pentanoic acid
CID 107565006
(5Z)-5-methylhepta-1,5-dien-4-amine
CID 143795621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one?
The IUPAC name of (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one (CID 161452637) is (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one.
What is the SMILES notation for (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one?
The canonical SMILES for (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one is C=CC[C@H](C)C(C)=O.C=CC[C@H](N)C(=O)O.CC.
What is the InChIKey of (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one?
The InChIKey is WASSNEPCBPRWBW-JQFBFHSRSA-N. The full InChI is InChI=1S/C7H12O.C5H9NO2.C2H6/c1-4-5-6(2)7(3)8;1-2-3-4(6)5(7)8;1-2/h4,6H,1,5H2,2-3H3;2,4H,1,3,6H2,(H,7,8);1-2H3/t6-;4-;/m00./s1.
What are the key properties of (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one?
(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one has a molecular weight of 257.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one is sourced from PubChem (CID 161452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).