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

C12H21NO4 — CID 130630611

IUPAC4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,14,15)
InChIKeyFMODBKYFTMYOEG-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.27
Rot. Bonds4

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

4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (PubChem CID 130630611) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
PubChem CID130630611
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,14,15)
InChIKeyFMODBKYFTMYOEG-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.27
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

3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfinylbutanoic acid
CID 7075430
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The IUPAC name of 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid (CID 130630611) is 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The canonical SMILES for 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is C=C(C)CC(C(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
The InChIKey is FMODBKYFTMYOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)7-9(10(14)15)13(6)11(16)17-12(3,4)5/h9H,1,7H2,2-6H3,(H,14,15).
What are the key properties of 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid?
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 130630611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).