2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C10H16ClNO4 — CID 165350727

IUPAC2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC=CCl)CC(=O)O
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(15)12(6-4-5-11)7-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyZTSHFLZRWRLSIL-UHFFFAOYSA-N
MW249.69 g/mol
LogP2.06
Rot. Bonds4

About 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 165350727) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID165350727
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC=CCl)CC(=O)O
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(15)12(6-4-5-11)7-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyZTSHFLZRWRLSIL-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyclopentylideneethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 174388084
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142195127
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
2-[ethenyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 18784338
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]acetic acid
CID 121439864
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
CID 102176875
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 165350727) is 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC=CCl)CC(=O)O.
What is the InChIKey of 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is ZTSHFLZRWRLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO4/c1-10(2,3)16-9(15)12(6-4-5-11)7-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 249.69 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 165350727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).