(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid

C11H19NO4 — CID 11031649

IUPAC(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(10(13)14)12-9(7(2)3)11(15)16-4/h5,7-9,12H,1,6H2,2-4H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyGAHUDDFDPRPVIT-IUCAKERBSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds7

About (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid

(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid (PubChem CID 11031649) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
PubChem CID11031649
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-6-8(10(13)14)12-9(7(2)3)11(15)16-4/h5,7-9,12H,1,6H2,2-4H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyGAHUDDFDPRPVIT-IUCAKERBSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
2-[(1-methoxy-1-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 115353276
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl 2-methoxy-4-methyl-3-oxohept-6-enoate
CID 15642452
(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
CID 161452637
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl 2-aminopent-4-enoate
CID 10877146
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid (CID 11031649) is (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid is C=CC[C@H](N[C@H](C(=O)OC)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid?
The InChIKey is GAHUDDFDPRPVIT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(10(13)14)12-9(7(2)3)11(15)16-4/h5,7-9,12H,1,6H2,2-4H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid?
(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid is sourced from PubChem (CID 11031649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).