2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C19H24ClNO6 — CID 158012911

IUPAC2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H24ClNO6/c1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyJMPVAIXIJKFFLS-OAHLLOKOSA-N
MW397.86 g/mol
LogP3.95
Rot. Bonds7

About 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 158012911) has the molecular formula C19H24ClNO6 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID158012911
Molecular FormulaC19H24ClNO6
Molecular Weight397.86 g/mol
Exact Mass397.13
IUPAC Name2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H24ClNO6/c1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyJMPVAIXIJKFFLS-OAHLLOKOSA-N
XLogP3.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 158012911) is 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)N[C@H](COC(=O)CC1CC1)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is JMPVAIXIJKFFLS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24ClNO6/c1-19(2,3)27-18(25)21-15(10-26-16(22)8-11-4-5-11)12-6-7-14(20)13(9-12)17(23)24/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,21,25)(H,23,24)/t15-/m1/s1.
What are the key properties of 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1S)-2-(2-cyclopropylacetyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 158012911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).