2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate

C17H24ClNO5 — CID 130277295

IUPAC2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
SMILESCC(C)c1ccc(COC(=O)CCC(=O)CN)cc1.O=C(O)CCl
InChIInChI=1S/C15H21NO3.C2H3ClO2/c1-11(2)13-5-3-12(4-6-13)10-19-15(18)8-7-14(17)9-16;3-1-2(4)5/h3-6,11H,7-10,16H2,1-2H3;1H2,(H,4,5)
InChIKeyAFNAZCGHHAKOTR-UHFFFAOYSA-N
MW357.83 g/mol
LogP2.47
Rot. Bonds8

About 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate

2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate (PubChem CID 130277295) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Name2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
PubChem CID130277295
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Name2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
SMILESCC(C)c1ccc(COC(=O)CCC(=O)CN)cc1.O=C(O)CCl
InChIInChI=1S/C15H21NO3.C2H3ClO2/c1-11(2)13-5-3-12(4-6-13)10-19-15(18)8-7-14(17)9-16;3-1-2(4)5/h3-6,11H,7-10,16H2,1-2H3;1H2,(H,4,5)
InChIKeyAFNAZCGHHAKOTR-UHFFFAOYSA-N
XLogP2.47
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
1-amino-4-(4-propan-2-ylphenyl)butan-2-one
CID 95439232
benzyl 5-chloro-4-oxopentanoate
CID 150288604
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
dibenzyl 4-oxoheptanedioate
CID 14639376
(6-chloro-3-pyridinyl)methyl 3-(4-propan-2-ylphenyl)propanoate
CID 60562428
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
benzyl 4-oxoheptanoate
CID 172815327
benzyl 6-chloro-5-oxohexanoate
CID 170561744
5-amino-4-oxo-2-[(4-propan-2-ylphenyl)methyl]pentanoic acid;hydrochloride
CID 142758048
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate?
The IUPAC name of 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate (CID 130277295) is 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate.
What is the SMILES notation for 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate?
The canonical SMILES for 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate is CC(C)c1ccc(COC(=O)CCC(=O)CN)cc1.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate?
The InChIKey is AFNAZCGHHAKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C2H3ClO2/c1-11(2)13-5-3-12(4-6-13)10-19-15(18)8-7-14(17)9-16;3-1-2(4)5/h3-6,11H,7-10,16H2,1-2H3;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate?
2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate has a molecular weight of 357.83 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 130277295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).