2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid

C11H17NO5 — CID 140596423

IUPAC2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
SMILESC=C[C@@H](C(=O)OC(C)(C)C)N(C=O)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-5-8(10(16)17-11(2,3)4)12(7-13)6-9(14)15/h5,7-8H,1,6H2,2-4H3,(H,14,15)/t8-/m0/s1
InChIKeyMSFVBNXGZMIEEB-QMMMGPOBSA-N
MW243.26 g/mol
LogP0.43
Rot. Bonds6

About 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid

2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid (PubChem CID 140596423) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
PubChem CID140596423
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
SMILESC=C[C@@H](C(=O)OC(C)(C)C)N(C=O)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-5-8(10(16)17-11(2,3)4)12(7-13)6-9(14)15/h5,7-8H,1,6H2,2-4H3,(H,14,15)/t8-/m0/s1
InChIKeyMSFVBNXGZMIEEB-QMMMGPOBSA-N
XLogP0.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
2-aminoacetic acid;tert-butyl N-ethenylcarbamate
CID 87790423
tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645

Frequently Asked Questions

What is the IUPAC name of 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid (CID 140596423) is 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid is C=C[C@@H](C(=O)OC(C)(C)C)N(C=O)CC(=O)O.
What is the InChIKey of 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The InChIKey is MSFVBNXGZMIEEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO5/c1-5-8(10(16)17-11(2,3)4)12(7-13)6-9(14)15/h5,7-8H,1,6H2,2-4H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid is sourced from PubChem (CID 140596423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).