4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C11H19NO4 — CID 4712492

IUPAC4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C(C)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)
InChIKeyYHWOMLAFEJVSSA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds4

About 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 4712492) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID4712492
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C(C)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14)
InChIKeyYHWOMLAFEJVSSA-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 4712492) is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=C(C)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is YHWOMLAFEJVSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h8H,1,6H2,2-5H3,(H,12,15)(H,13,14).
What are the key properties of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 4712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).