2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid

C12H21NO4 — CID 134594143

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
SMILESC=CC[C@H](C)N(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(2)13(8-10(14)15)11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,15)/t9-/m0/s1
InChIKeyWGCJPMCJUDMGMN-VIFPVBQESA-N
MW243.30 g/mol
LogP2.27
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid (PubChem CID 134594143) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
PubChem CID134594143
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
SMILESC=CC[C@H](C)N(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-7-9(2)13(8-10(14)15)11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,15)/t9-/m0/s1
InChIKeyWGCJPMCJUDMGMN-VIFPVBQESA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
methyl N-ethyl-N-pent-4-en-2-ylcarbamate
CID 11816123
4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
tert-butyl N-ethyl-N-[[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 167351432

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid (CID 134594143) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid is C=CC[C@H](C)N(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid?
The InChIKey is WGCJPMCJUDMGMN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-7-9(2)13(8-10(14)15)11(16)17-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid is sourced from PubChem (CID 134594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).